(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid

C6H10ClN3O4 — CID 88676174

IUPAC(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N(CCCl)N=O)C(=O)O
InChIInChI=1S/C6H10ClN3O4/c7-1-2-10(9-14)5(11)3-4(8)6(12)13/h4H,1-3,8H2,(H,12,13)/t4-/m0/s1
InChIKeyYQOWZSRCDILISO-BYPYZUCNSA-N
MW223.62 g/mol
LogP-0.46
Rot. Bonds6

About (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid

(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid (PubChem CID 88676174) has the molecular formula C6H10ClN3O4 and a molecular weight of 223.62 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid
PubChem CID88676174
Molecular FormulaC6H10ClN3O4
Molecular Weight223.62 g/mol
Exact Mass223.04
IUPAC Name(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N(CCCl)N=O)C(=O)O
InChIInChI=1S/C6H10ClN3O4/c7-1-2-10(9-14)5(11)3-4(8)6(12)13/h4H,1-3,8H2,(H,12,13)/t4-/m0/s1
InChIKeyYQOWZSRCDILISO-BYPYZUCNSA-N
XLogP-0.46
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
(2S)-2-amino-4-[2-aminoethyl(3-aminopropyl)amino]-4-oxobutanoic acid
CID 89071497
CID 173060561
CID 173060561
(2S)-2-amino-4-[bis(3-sulfanylpropyl)amino]-4-oxobutanoic acid
CID 76853662
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
CID 87716016
2-aminoethanol;2,4-diamino-4-oxobutanoic acid
CID 174977424
CID 131864134
CID 131864134
tris(2-aminobutanedioic acid);iron(3+)
CID 10456673
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
azanium (2S)-2-aminobutanedioic acid
CID 10130050
tris((2S)-2-aminobutanedioic acid);phosphane
CID 172741864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid (CID 88676174) is (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid is N[C@@H](CC(=O)N(CCCl)N=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid?
The InChIKey is YQOWZSRCDILISO-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10ClN3O4/c7-1-2-10(9-14)5(11)3-4(8)6(12)13/h4H,1-3,8H2,(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid has a molecular weight of 223.62 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-chloroethyl(nitroso)amino]-4-oxobutanoic acid is sourced from PubChem (CID 88676174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).