(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid

C23H28N2O6 — CID 11418942

IUPAC(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
SMILESO=C(O)C[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c26-21(27)15-20(25-23(29)31-17-19-11-5-2-6-12-19)13-7-8-14-24-22(28)30-16-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKeyRPXXCGBSEMSKNB-FQEVSTJZSA-N
MW428.49 g/mol
LogP3.85
Rot. Bonds12

About (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid

(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 11418942) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID11418942
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
SMILESO=C(O)C[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O6/c26-21(27)15-20(25-23(29)31-17-19-11-5-2-6-12-19)13-7-8-14-24-22(28)30-16-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKeyRPXXCGBSEMSKNB-FQEVSTJZSA-N
XLogP3.85
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid (CID 11418942) is (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid is O=C(O)C[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is RPXXCGBSEMSKNB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O6/c26-21(27)15-20(25-23(29)31-17-19-11-5-2-6-12-19)13-7-8-14-24-22(28)30-16-18-9-3-1-4-10-18/h1-6,9-12,20H,7-8,13-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid?
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 11418942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).