6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid

C20H31N3O5 — CID 155369198

IUPAC6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C20H31N3O5/c21-17(19(26)22-13-7-2-5-12-18(24)25)11-6-8-14-23-20(27)28-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15,21H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyHUPXWSWMNOZDCE-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.17
Rot. Bonds14

About 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid

6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid (PubChem CID 155369198) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
PubChem CID155369198
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
SMILESNC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C20H31N3O5/c21-17(19(26)22-13-7-2-5-12-18(24)25)11-6-8-14-23-20(27)28-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15,21H2,(H,22,26)(H,23,27)(H,24,25)
InChIKeyHUPXWSWMNOZDCE-UHFFFAOYSA-N
XLogP2.17
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.17
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

benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305

Frequently Asked Questions

What is the IUPAC name of 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid (CID 155369198) is 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid is NC(CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid?
The InChIKey is HUPXWSWMNOZDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c21-17(19(26)22-13-7-2-5-12-18(24)25)11-6-8-14-23-20(27)28-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15,21H2,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid?
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid has a molecular weight of 393.48 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 155369198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).