(2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid

C8H15ClN2O3 — CID 88754994

IUPAC(2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)NCCCl)[C@H](N)C(=O)O
InChIInChI=1S/C8H15ClN2O3/c1-5(7(10)8(13)14)4-6(12)11-3-2-9/h5,7H,2-4,10H2,1H3,(H,11,12)(H,13,14)/t5?,7-/m0/s1
InChIKeyVNFWIYQXRQXCAT-MSZQBOFLSA-N
MW222.67 g/mol
LogP-0.22
Rot. Bonds6

About (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid

(2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid (PubChem CID 88754994) has the molecular formula C8H15ClN2O3 and a molecular weight of 222.67 g/mol. Its IUPAC name is (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid
PubChem CID88754994
Molecular FormulaC8H15ClN2O3
Molecular Weight222.67 g/mol
Exact Mass222.08
IUPAC Name(2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)NCCCl)[C@H](N)C(=O)O
InChIInChI=1S/C8H15ClN2O3/c1-5(7(10)8(13)14)4-6(12)11-3-2-9/h5,7H,2-4,10H2,1H3,(H,11,12)(H,13,14)/t5?,7-/m0/s1
InChIKeyVNFWIYQXRQXCAT-MSZQBOFLSA-N
XLogP-0.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 5-0.22
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-amino-N-(2-chloroethyl)propanamide
CID 55302965
(2R,3S)-2-amino-3-methylpentanedioic acid
CID 6604760
(3R)-2-amino-3-methylpentanedioic acid
CID 90857110
N-(2-chloroethyl)-3,5,5-trimethylhexanamide
CID 61286860
2-amino-3-methylpentanoic acid;2-(3-hydroxybutanoylamino)acetic acid
CID 174901428
2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
CID 108570931
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
N-[2-(2-chloroethoxy)ethyl]-3-methylbutanamide
CID 114297478
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
CID 169059714
2-amino-3-methylpentanoic acid;manganese
CID 175109832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid (CID 88754994) is (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)NCCCl)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid?
The InChIKey is VNFWIYQXRQXCAT-MSZQBOFLSA-N. The full InChI is InChI=1S/C8H15ClN2O3/c1-5(7(10)8(13)14)4-6(12)11-3-2-9/h5,7H,2-4,10H2,1H3,(H,11,12)(H,13,14)/t5?,7-/m0/s1.
What are the key properties of (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid?
(2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid has a molecular weight of 222.67 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(2-chloroethylamino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 88754994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).