(2S)-2-(2-chloropropylamino)butanedioic acid

C7H12ClNO4 — CID 87454603

IUPAC(2S)-2-(2-chloropropylamino)butanedioic acid
SMILESCC(Cl)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H12ClNO4/c1-4(8)3-9-5(7(12)13)2-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4?,5-/m0/s1
InChIKeyCZNDTJQFKMGPFU-AKGZTFGVSA-N
MW209.63 g/mol
LogP0.13
Rot. Bonds6

About (2S)-2-(2-chloropropylamino)butanedioic acid

(2S)-2-(2-chloropropylamino)butanedioic acid (PubChem CID 87454603) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is (2S)-2-(2-chloropropylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloropropylamino)butanedioic acid
PubChem CID87454603
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Name(2S)-2-(2-chloropropylamino)butanedioic acid
SMILESCC(Cl)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H12ClNO4/c1-4(8)3-9-5(7(12)13)2-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4?,5-/m0/s1
InChIKeyCZNDTJQFKMGPFU-AKGZTFGVSA-N
XLogP0.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
CID 59510977
3-(2-hydroxypropylamino)-4-oxopentanoic acid
CID 82322643
2-(2,2,4-trimethylpentylamino)butanedioic acid
CID 115144502
2-(1-iodoethylamino)butanedioic acid
CID 155084761
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloropropylamino)butanedioic acid?
The IUPAC name of (2S)-2-(2-chloropropylamino)butanedioic acid (CID 87454603) is (2S)-2-(2-chloropropylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(2-chloropropylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(2-chloropropylamino)butanedioic acid is CC(Cl)CN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-chloropropylamino)butanedioic acid?
The InChIKey is CZNDTJQFKMGPFU-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H12ClNO4/c1-4(8)3-9-5(7(12)13)2-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4?,5-/m0/s1.
What are the key properties of (2S)-2-(2-chloropropylamino)butanedioic acid?
(2S)-2-(2-chloropropylamino)butanedioic acid has a molecular weight of 209.63 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloropropylamino)butanedioic acid is sourced from PubChem (CID 87454603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).