(2S)-2-(3-ethylheptanoylamino)propanoic acid

C12H23NO3 — CID 119238553

IUPAC(2S)-2-(3-ethylheptanoylamino)propanoic acid
SMILESCCCCC(CC)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-7-10(5-2)8-11(14)13-9(3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t9-,10?/m0/s1
InChIKeySUOGFHVGKKXFAP-RGURZIINSA-N
MW229.32 g/mol
LogP2.18
Rot. Bonds8

About (2S)-2-(3-ethylheptanoylamino)propanoic acid

(2S)-2-(3-ethylheptanoylamino)propanoic acid (PubChem CID 119238553) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S)-2-(3-ethylheptanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethylheptanoylamino)propanoic acid
PubChem CID119238553
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S)-2-(3-ethylheptanoylamino)propanoic acid
SMILESCCCCC(CC)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-4-6-7-10(5-2)8-11(14)13-9(3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t9-,10?/m0/s1
InChIKeySUOGFHVGKKXFAP-RGURZIINSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethylheptanoylamino)-2-methylpropanoic acid
CID 119237585
N-[(2S)-1-aminopropan-2-yl]-3-ethylheptanamide;hydrochloride
CID 120506388
3-butyl-N-propan-2-yloctanamide
CID 90867024
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethyloctanoic acid;neodymium
CID 174650378
3-ethylhexadecanoic acid
CID 14298660
N-[(3S)-5-ethyl-2-methylnonan-3-yl]-3-methylbutanamide
CID 145273522
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethylheptanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-ethylheptanoylamino)propanoic acid (CID 119238553) is (2S)-2-(3-ethylheptanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-ethylheptanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-ethylheptanoylamino)propanoic acid is CCCCC(CC)CC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-ethylheptanoylamino)propanoic acid?
The InChIKey is SUOGFHVGKKXFAP-RGURZIINSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-7-10(5-2)8-11(14)13-9(3)12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-(3-ethylheptanoylamino)propanoic acid?
(2S)-2-(3-ethylheptanoylamino)propanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethylheptanoylamino)propanoic acid is sourced from PubChem (CID 119238553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).