(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid

C11H11Cl2N3O4 — CID 63716230

IUPAC(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2N3O4/c12-5-1-6(13)3-7(2-5)15-11(20)16-8(10(18)19)4-9(14)17/h1-3,8H,4H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyWVGSXGDXPFAIPU-QMMMGPOBSA-N
MW320.13 g/mol
LogP1.44
Rot. Bonds5

About (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63716230) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63716230
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2N3O4/c12-5-1-6(13)3-7(2-5)15-11(20)16-8(10(18)19)4-9(14)17/h1-3,8H,4H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m0/s1
InChIKeyWVGSXGDXPFAIPU-QMMMGPOBSA-N
XLogP1.44
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-oxo-2-(phenylcarbamoylamino)butanoic acid
CID 16772019
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
1-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-3-(3,5-dichlorophenyl)urea
CID 107654451
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
(2S)-4-amino-2-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63716227
(2S)-4-amino-2-[(3-ethynylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 63715899
(2S)-4-amino-4-oxo-2-(pyrimidin-2-ylcarbamoylamino)butanoic acid
CID 63714897
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
4-amino-2-[(4-chlorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61192320
(2R)-4-amino-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829611
(2R)-4-amino-2-[(4-ethoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825613

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid (CID 63716230) is (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is WVGSXGDXPFAIPU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c12-5-1-6(13)3-7(2-5)15-11(20)16-8(10(18)19)4-9(14)17/h1-3,8H,4H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 320.13 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(3,5-dichlorophenyl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63716230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).