tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate

C19H30N2O4 — CID 59519778

IUPACtert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate
SMILESCCCC(N)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-5-9-14(20)16(22)17(23)21-15(18(24)25-19(2,3)4)12-13-10-7-6-8-11-13/h6-8,10-11,14-16,22H,5,9,12,20H2,1-4H3,(H,21,23)/t14?,15-,16?/m0/s1
InChIKeyDAERGJPIWDBRDT-PCKAHOCUSA-N
MW350.46 g/mol
LogP1.54
Rot. Bonds8

About tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate (PubChem CID 59519778) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate
PubChem CID59519778
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate
SMILESCCCC(N)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-5-9-14(20)16(22)17(23)21-15(18(24)25-19(2,3)4)12-13-10-7-6-8-11-13/h6-8,10-11,14-16,22H,5,9,12,20H2,1-4H3,(H,21,23)/t14?,15-,16?/m0/s1
InChIKeyDAERGJPIWDBRDT-PCKAHOCUSA-N
XLogP1.54
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate 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

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate (CID 59519778) is tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate is CCCC(N)C(O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate?
The InChIKey is DAERGJPIWDBRDT-PCKAHOCUSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-5-9-14(20)16(22)17(23)21-15(18(24)25-19(2,3)4)12-13-10-7-6-8-11-13/h6-8,10-11,14-16,22H,5,9,12,20H2,1-4H3,(H,21,23)/t14?,15-,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate has a molecular weight of 350.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 59519778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).