tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid

C28H39N3O6 — CID 69237119

IUPACtert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)C(O)[C@H](CCCCNC(=O)OCc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H39N3O6/c1-20(22-15-9-6-10-16-22)30-25(33)24(32)23(31(27(35)36)28(2,3)4)17-11-12-18-29-26(34)37-19-21-13-7-5-8-14-21/h5-10,13-16,20,23-24,32H,11-12,17-19H2,1-4H3,(H,29,34)(H,30,33)(H,35,36)/t20-,23+,24?/m1/s1
InChIKeyGOQWTTJYLNPADF-FQCAPJHASA-N
MW513.64 g/mol
LogP4.47
Rot. Bonds12

About tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid

tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid (PubChem CID 69237119) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
PubChem CID69237119
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nametert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
SMILESC[C@@H](NC(=O)C(O)[C@H](CCCCNC(=O)OCc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H39N3O6/c1-20(22-15-9-6-10-16-22)30-25(33)24(32)23(31(27(35)36)28(2,3)4)17-11-12-18-29-26(34)37-19-21-13-7-5-8-14-21/h5-10,13-16,20,23-24,32H,11-12,17-19H2,1-4H3,(H,29,34)(H,30,33)(H,35,36)/t20-,23+,24?/m1/s1
InChIKeyGOQWTTJYLNPADF-FQCAPJHASA-N
XLogP4.47
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69203656
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[(4R)-5-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 131722030
(2S)-6-amino-2-[[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 25160975
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl (2S)-3-methyl-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoate
CID 178180173
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid (CID 69237119) is tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid is C[C@@H](NC(=O)C(O)[C@H](CCCCNC(=O)OCc1ccccc1)N(C(=O)O)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
The InChIKey is GOQWTTJYLNPADF-FQCAPJHASA-N. The full InChI is InChI=1S/C28H39N3O6/c1-20(22-15-9-6-10-16-22)30-25(33)24(32)23(31(27(35)36)28(2,3)4)17-11-12-18-29-26(34)37-19-21-13-7-5-8-14-21/h5-10,13-16,20,23-24,32H,11-12,17-19H2,1-4H3,(H,29,34)(H,30,33)(H,35,36)/t20-,23+,24?/m1/s1.
What are the key properties of tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid?
tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid has a molecular weight of 513.64 g/mol, XLogP of 4.47, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid is sourced from PubChem (CID 69237119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).