6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid

C20H30N2O5 — CID 67831339

IUPAC6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
SMILESCC(CCCC(=O)NCCCCCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O5/c1-16(22-20(26)27-15-17-10-4-2-5-11-17)9-8-12-18(23)21-14-7-3-6-13-19(24)25/h2,4-5,10-11,16H,3,6-9,12-15H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyJCPAUCGMJBOFIH-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.23
Rot. Bonds13

About 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid

6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid (PubChem CID 67831339) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
PubChem CID67831339
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
SMILESCC(CCCC(=O)NCCCCCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H30N2O5/c1-16(22-20(26)27-15-17-10-4-2-5-11-17)9-8-12-18(23)21-14-7-3-6-13-19(24)25/h2,4-5,10-11,16H,3,6-9,12-15H2,1H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyJCPAUCGMJBOFIH-UHFFFAOYSA-N
XLogP3.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
(3S)-2-benzyl-4-(4-carboxybutylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 67746829
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906

Frequently Asked Questions

What is the IUPAC name of 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid?
The IUPAC name of 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid (CID 67831339) is 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid.
What is the SMILES notation for 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid?
The canonical SMILES for 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid is CC(CCCC(=O)NCCCCCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid?
The InChIKey is JCPAUCGMJBOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-16(22-20(26)27-15-17-10-4-2-5-11-17)9-8-12-18(23)21-14-7-3-6-13-19(24)25/h2,4-5,10-11,16H,3,6-9,12-15H2,1H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid?
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid is sourced from PubChem (CID 67831339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).