(2S)-2-(4-chlorobutanoylamino)propanoic acid

C7H12ClNO3 — CID 18600219

IUPAC(2S)-2-(4-chlorobutanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCCCl)C(=O)O
InChIInChI=1S/C7H12ClNO3/c1-5(7(11)12)9-6(10)3-2-4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyJKNRQXABFNQXRV-YFKPBYRVSA-N
MW193.63 g/mol
LogP0.59
Rot. Bonds5

About (2S)-2-(4-chlorobutanoylamino)propanoic acid

(2S)-2-(4-chlorobutanoylamino)propanoic acid (PubChem CID 18600219) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is (2S)-2-(4-chlorobutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorobutanoylamino)propanoic acid
PubChem CID18600219
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Name(2S)-2-(4-chlorobutanoylamino)propanoic acid
SMILESC[C@H](NC(=O)CCCCl)C(=O)O
InChIInChI=1S/C7H12ClNO3/c1-5(7(11)12)9-6(10)3-2-4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyJKNRQXABFNQXRV-YFKPBYRVSA-N
XLogP0.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
2-(hexanoylamino)propanoic acid
CID 2828500
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
CID 102170838
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
5-chloro-N-(1-hydroxypropan-2-yl)pentanamide
CID 61251203
4-chloro-N-pentan-3-ylbutanamide
CID 16788679
5-chloro-N-(4-hydroxybutan-2-yl)pentanamide
CID 83177024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorobutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(4-chlorobutanoylamino)propanoic acid (CID 18600219) is (2S)-2-(4-chlorobutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-chlorobutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(4-chlorobutanoylamino)propanoic acid is C[C@H](NC(=O)CCCCl)C(=O)O.
What is the InChIKey of (2S)-2-(4-chlorobutanoylamino)propanoic acid?
The InChIKey is JKNRQXABFNQXRV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12ClNO3/c1-5(7(11)12)9-6(10)3-2-4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-(4-chlorobutanoylamino)propanoic acid?
(2S)-2-(4-chlorobutanoylamino)propanoic acid has a molecular weight of 193.63 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorobutanoylamino)propanoic acid is sourced from PubChem (CID 18600219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).