(2S)-2-(heptanoylamino)propanoic acid

C10H19NO3 — CID 59127847

IUPAC(2S)-2-(heptanoylamino)propanoic acid
SMILESCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO3/c1-3-4-5-6-7-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyYJUFKIPTTMRNGB-QMMMGPOBSA-N
MW201.27 g/mol
LogP1.55
Rot. Bonds7

About (2S)-2-(heptanoylamino)propanoic acid

(2S)-2-(heptanoylamino)propanoic acid (PubChem CID 59127847) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (2S)-2-(heptanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(heptanoylamino)propanoic acid
PubChem CID59127847
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(2S)-2-(heptanoylamino)propanoic acid
SMILESCCCCCCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO3/c1-3-4-5-6-7-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyYJUFKIPTTMRNGB-QMMMGPOBSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.55
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-(hexanoylamino)propanoic acid
CID 2828500
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
2-aminopropanoic acid;2-(hexadecanoylamino)propanoic acid;hexadecanoyl chloride;methane
CID 159645214
N-[(2S)-3-oxododecan-2-yl]nonanamide
CID 160686948
(2S)-2-(3-decoxypropanoylamino)propanoic acid
CID 57083473
2-(dodecanoylamino)propanoyl chloride
CID 146268547
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(heptanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(heptanoylamino)propanoic acid (CID 59127847) is (2S)-2-(heptanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(heptanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(heptanoylamino)propanoic acid is CCCCCCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(heptanoylamino)propanoic acid?
The InChIKey is YJUFKIPTTMRNGB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(heptanoylamino)propanoic acid?
(2S)-2-(heptanoylamino)propanoic acid has a molecular weight of 201.27 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(heptanoylamino)propanoic acid is sourced from PubChem (CID 59127847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).