tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate

C48H64N2O11 — CID 161023808

IUPACtert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)CCc1ccccc1.CO[C@H](C(=O)O)c1ccccc1.CO[C@H](C(=O)OC(CCc1ccccc1)CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H31NO5.C15H23NO3.C9H10O3/c1-24(2,3)30-23(27)25-17-20(16-15-18-11-7-5-8-12-18)29-22(26)21(28-4)19-13-9-6-10-14-19;1-15(2,3)19-14(18)16-11-13(17)10-9-12-7-5-4-6-8-12;1-12-8(9(10)11)7-5-3-2-4-6-7/h5-14,20-21H,15-17H2,1-4H3,(H,25,27);4-8,13,17H,9-11H2,1-3H3,(H,16,18);2-6,8H,1H3,(H,10,11)/t20?,21-;13-;8-/m000/s1
InChIKeyTYSKURAIUQQZPG-JBRGXLDESA-N
MW845.04 g/mol
LogP8.41
Rot. Bonds17

About tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate

tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 161023808) has the molecular formula C48H64N2O11 and a molecular weight of 845.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate
PubChem CID161023808
Molecular FormulaC48H64N2O11
Molecular Weight845.04 g/mol
Exact Mass844.45
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)CCc1ccccc1.CO[C@H](C(=O)O)c1ccccc1.CO[C@H](C(=O)OC(CCc1ccccc1)CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H31NO5.C15H23NO3.C9H10O3/c1-24(2,3)30-23(27)25-17-20(16-15-18-11-7-5-8-12-18)29-22(26)21(28-4)19-13-9-6-10-14-19;1-15(2,3)19-14(18)16-11-13(17)10-9-12-7-5-4-6-8-12;1-12-8(9(10)11)7-5-3-2-4-6-7/h5-14,20-21H,15-17H2,1-4H3,(H,25,27);4-8,13,17H,9-11H2,1-3H3,(H,16,18);2-6,8H,1H3,(H,10,11)/t20?,21-;13-;8-/m000/s1
InChIKeyTYSKURAIUQQZPG-JBRGXLDESA-N
XLogP8.41
TPSA178.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.04
LogP ≤ 58.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[(2-methoxy-2-phenylacetyl)amino]-4-phenylbutan-2-yl] 2-methoxy-2-phenylacetate
CID 139251059
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268
[2-(benzylamino)-2-oxo-1-phenylethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122606960
tert-butyl N-[3-(methoxyamino)-3-oxo-2-phenylpropyl]carbamate
CID 57222453
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[2-[(2R)-2-amino-3-phenylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2R)-2-amino-3-phenylpropanoate
CID 18665277
tert-butyl N-(3-hydroxy-1,6-diphenylhexyl)carbamate
CID 19963746
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[2-(4-phenylbutan-2-ylamino)butyl]carbamate
CID 107251008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate (CID 161023808) is tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate is CC(C)(C)OC(=O)NC[C@@H](O)CCc1ccccc1.CO[C@H](C(=O)O)c1ccccc1.CO[C@H](C(=O)OC(CCc1ccccc1)CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is TYSKURAIUQQZPG-JBRGXLDESA-N. The full InChI is InChI=1S/C24H31NO5.C15H23NO3.C9H10O3/c1-24(2,3)30-23(27)25-17-20(16-15-18-11-7-5-8-12-18)29-22(26)21(28-4)19-13-9-6-10-14-19;1-15(2,3)19-14(18)16-11-13(17)10-9-12-7-5-4-6-8-12;1-12-8(9(10)11)7-5-3-2-4-6-7/h5-14,20-21H,15-17H2,1-4H3,(H,25,27);4-8,13,17H,9-11H2,1-3H3,(H,16,18);2-6,8H,1H3,(H,10,11)/t20?,21-;13-;8-/m000/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate?
tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 845.04 g/mol, XLogP of 8.41, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]carbamate;(2S)-2-methoxy-2-phenylacetic acid;[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 161023808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).