(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid

C10H10ClIN2O4 — CID 107628559

IUPAC(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1ccc(Cl)cc1I)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H10ClIN2O4/c11-5-1-2-7(6(12)3-5)13-10(18)14-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyXBPGEBHEZIXBDB-QMMMGPOBSA-N
MW384.56 g/mol
LogP1.51
Rot. Bonds4

About (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid

(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid (PubChem CID 107628559) has the molecular formula C10H10ClIN2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
PubChem CID107628559
Molecular FormulaC10H10ClIN2O4
Molecular Weight384.56 g/mol
Exact Mass383.94
IUPAC Name(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid
SMILESO=C(Nc1ccc(Cl)cc1I)N[C@@H](CO)C(=O)O
InChIInChI=1S/C10H10ClIN2O4/c11-5-1-2-7(6(12)3-5)13-10(18)14-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyXBPGEBHEZIXBDB-QMMMGPOBSA-N
XLogP1.51
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(4-chloro-2-iodophenyl)carbamoylamino]-5-oxopentanoic acid
CID 107628334
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61184240
2-[(4-chloro-2-iodophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107628619
3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107628313
(2R)-2-[(2-chloro-4-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80756077
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
5-[(4-chloro-2-iodophenyl)carbamoylamino]hexanoic acid
CID 107628473
1-amino-3-(4-chloro-2-iodophenyl)urea
CID 107629399
(2R)-2-[(2-bromo-5-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828516
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
2-chloro-N-(4-chloro-2-iodophenyl)propanamide
CID 103881715
2-chloro-N-[(4-chloro-2-iodophenyl)carbamoyl]propanamide
CID 107636895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid (CID 107628559) is (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid is O=C(Nc1ccc(Cl)cc1I)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is XBPGEBHEZIXBDB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10ClIN2O4/c11-5-1-2-7(6(12)3-5)13-10(18)14-8(4-15)9(16)17/h1-3,8,15H,4H2,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid?
(2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid has a molecular weight of 384.56 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2-iodophenyl)carbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 107628559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).