(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid

C15H29NO3 — CID 87898697

IUPAC(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
SMILESCCCCCC(CCCC)C(=O)N[C@@H](CC)C(=O)O
InChIInChI=1S/C15H29NO3/c1-4-7-9-11-12(10-8-5-2)14(17)16-13(6-3)15(18)19/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)/t12?,13-/m0/s1
InChIKeyXOJSECNBTRCADE-ABLWVSNPSA-N
MW271.40 g/mol
LogP3.35
Rot. Bonds11

About (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid

(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid (PubChem CID 87898697) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
PubChem CID87898697
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
SMILESCCCCCC(CCCC)C(=O)N[C@@H](CC)C(=O)O
InChIInChI=1S/C15H29NO3/c1-4-7-9-11-12(10-8-5-2)14(17)16-13(6-3)15(18)19/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)/t12?,13-/m0/s1
InChIKeyXOJSECNBTRCADE-ABLWVSNPSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
CID 81076563
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
6-(2-ethylhexanoylamino)-2-methylheptanoic acid
CID 65285585
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
CID 156858036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid (CID 87898697) is (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid is CCCCCC(CCCC)C(=O)N[C@@H](CC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid?
The InChIKey is XOJSECNBTRCADE-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-7-9-11-12(10-8-5-2)14(17)16-13(6-3)15(18)19/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid?
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid has a molecular weight of 271.40 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid is sourced from PubChem (CID 87898697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).