tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate

C24H37NO4 — CID 11441056

IUPACtert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate
SMILESCC(C)C[C@@H](C#CC(=O)OC(C)(C)C)N(O)[C@@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C24H37NO4/c1-18(2)15-21(13-14-23(26)29-24(5,6)7)25(27)22(19(3)4)17-28-16-20-11-9-8-10-12-20/h8-12,18-19,21-22,27H,15-17H2,1-7H3/t21-,22+/m1/s1
InChIKeyUYGRLVPXLKXDMX-YADHBBJMSA-N
MW403.56 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate

tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate (PubChem CID 11441056) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate
PubChem CID11441056
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Nametert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate
SMILESCC(C)C[C@@H](C#CC(=O)OC(C)(C)C)N(O)[C@@H](COCc1ccccc1)C(C)C
InChIInChI=1S/C24H37NO4/c1-18(2)15-21(13-14-23(26)29-24(5,6)7)25(27)22(19(3)4)17-28-16-20-11-9-8-10-12-20/h8-12,18-19,21-22,27H,15-17H2,1-7H3/t21-,22+/m1/s1
InChIKeyUYGRLVPXLKXDMX-YADHBBJMSA-N
XLogP4.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-N-(4-methyl-1-phenylpent-1-yn-3-yl)hydroxylamine
CID 101462791
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
4-methyl-2-(phenylmethoxymethyl)pentanal
CID 141220346
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoic acid
CID 59347976
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate?
The IUPAC name of tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate (CID 11441056) is tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate.
What is the SMILES notation for tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate?
The canonical SMILES for tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate is CC(C)C[C@@H](C#CC(=O)OC(C)(C)C)N(O)[C@@H](COCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate?
The InChIKey is UYGRLVPXLKXDMX-YADHBBJMSA-N. The full InChI is InChI=1S/C24H37NO4/c1-18(2)15-21(13-14-23(26)29-24(5,6)7)25(27)22(19(3)4)17-28-16-20-11-9-8-10-12-20/h8-12,18-19,21-22,27H,15-17H2,1-7H3/t21-,22+/m1/s1.
What are the key properties of tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate?
tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate has a molecular weight of 403.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[hydroxy-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-6-methylhept-2-ynoate is sourced from PubChem (CID 11441056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).