2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid

C14H28N2O3 — CID 121291203

IUPAC2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
SMILESCCCCCC(NC(=O)[C@@H](N)CCCCC)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-3-5-7-9-11(15)13(17)16-12(14(18)19)10-8-6-4-2/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyCIWLSIADLDMCML-PXYINDEMSA-N
MW272.39 g/mol
LogP2.04
Rot. Bonds11

About 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid

2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid (PubChem CID 121291203) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
PubChem CID121291203
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
SMILESCCCCCC(NC(=O)[C@@H](N)CCCCC)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-3-5-7-9-11(15)13(17)16-12(14(18)19)10-8-6-4-2/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyCIWLSIADLDMCML-PXYINDEMSA-N
XLogP2.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
CID 24983240
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
2-amino-N-[1-oxo-1-(propan-2-ylamino)heptan-2-yl]heptanamide
CID 58871564
(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175745494
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 175827737
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide
CID 159407083

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid?
The IUPAC name of 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid (CID 121291203) is 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid is CCCCCC(NC(=O)[C@@H](N)CCCCC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid?
The InChIKey is CIWLSIADLDMCML-PXYINDEMSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-3-5-7-9-11(15)13(17)16-12(14(18)19)10-8-6-4-2/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid?
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid is sourced from PubChem (CID 121291203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).