(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid

C10H10Cl2N2O3 — CID 945760

IUPAC(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10Cl2N2O3/c1-5(9(15)16)13-10(17)14-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1
InChIKeyHEXKULKBZMRVIF-YFKPBYRVSA-N
MW277.11 g/mol
LogP2.59
Rot. Bonds3

About (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid

(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid (PubChem CID 945760) has the molecular formula C10H10Cl2N2O3 and a molecular weight of 277.11 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
PubChem CID945760
Molecular FormulaC10H10Cl2N2O3
Molecular Weight277.11 g/mol
Exact Mass276.01
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H10Cl2N2O3/c1-5(9(15)16)13-10(17)14-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1
InChIKeyHEXKULKBZMRVIF-YFKPBYRVSA-N
XLogP2.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
2-(quinoxalin-6-ylcarbamoylamino)propanoic acid
CID 4974593
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
(2R)-2-[(3-ethyl-4-methylphenyl)carbamoylamino]propanoic acid
CID 114189010
2-[(4-phenylphenyl)carbamoylamino]propanoic acid
CID 62254578
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
2-[(1,3-dioxoisoindol-5-yl)carbamoylamino]propanoic acid
CID 61192686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid (CID 945760) is (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid is C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid?
The InChIKey is HEXKULKBZMRVIF-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H10Cl2N2O3/c1-5(9(15)16)13-10(17)14-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H,15,16)(H2,13,14,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid?
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid has a molecular weight of 277.11 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 945760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).