7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid

C13H26N2O3 — CID 61172355

IUPAC7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
SMILESCCC(C)[C@H](N)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-10(2)12(14)13(18)15-9-7-5-4-6-8-11(16)17/h10,12H,3-9,14H2,1-2H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1
InChIKeyQNIFLWRJQWRGMD-KFJBMODSSA-N
MW258.36 g/mol
LogP1.51
Rot. Bonds10

About 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid

7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid (PubChem CID 61172355) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
PubChem CID61172355
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
SMILESCCC(C)[C@H](N)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-10(2)12(14)13(18)15-9-7-5-4-6-8-11(16)17/h10,12H,3-9,14H2,1-2H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1
InChIKeyQNIFLWRJQWRGMD-KFJBMODSSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.51
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

(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
(2S)-2-amino-3-methyl-N-pentylpentanamide
CID 22690936
(2S)-2-amino-N-(4-hydroxybutyl)-3-methylpentanamide
CID 87554780
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
(2S)-2-amino-3-methyl-N-(4-propan-2-yloxybutyl)pentanamide
CID 114137059
2-amino-3-methyl-N-(5,5,5-trifluoropentyl)pentanamide
CID 113327482
2-amino-3-methyl-N-(3-propan-2-yloxypropyl)pentanamide;hydrochloride
CID 119677886
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
(2S)-2-amino-N-ethyl-3-methylpentanamide
CID 61172974

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid?
The IUPAC name of 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid (CID 61172355) is 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid?
The canonical SMILES for 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid is CCC(C)[C@H](N)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid?
The InChIKey is QNIFLWRJQWRGMD-KFJBMODSSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-10(2)12(14)13(18)15-9-7-5-4-6-8-11(16)17/h10,12H,3-9,14H2,1-2H3,(H,15,18)(H,16,17)/t10?,12-/m0/s1.
What are the key properties of 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid?
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.51, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid is sourced from PubChem (CID 61172355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).