(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid

C11H12ClIN2O4 — CID 114260735

IUPAC(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1cc(I)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClIN2O4/c1-5(16)9(10(17)18)15-11(19)14-8-4-6(13)2-3-7(8)12/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)/t5-,9+/m1/s1
InChIKeyAYJQRPNOXVGHSB-ANLVUFKYSA-N
MW398.58 g/mol
LogP1.90
Rot. Bonds4

About (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 114260735) has the molecular formula C11H12ClIN2O4 and a molecular weight of 398.58 g/mol. Its IUPAC name is (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID114260735
Molecular FormulaC11H12ClIN2O4
Molecular Weight398.58 g/mol
Exact Mass397.95
IUPAC Name(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1cc(I)ccc1Cl)C(=O)O
InChIInChI=1S/C11H12ClIN2O4/c1-5(16)9(10(17)18)15-11(19)14-8-4-6(13)2-3-7(8)12/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)/t5-,9+/m1/s1
InChIKeyAYJQRPNOXVGHSB-ANLVUFKYSA-N
XLogP1.90
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 51.90
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

3-[(2-chloro-5-iodophenyl)carbamoylamino]-2-methylbutanoic acid
CID 114260734
(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965717
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
(2S)-2-amino-N-(2-chloro-5-iodophenyl)propanamide
CID 130498897
1-(2-chloro-4-iodophenyl)-3-propan-2-ylurea
CID 47202224
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 114260735) is (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1cc(I)ccc1Cl)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is AYJQRPNOXVGHSB-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H12ClIN2O4/c1-5(16)9(10(17)18)15-11(19)14-8-4-6(13)2-3-7(8)12/h2-5,9,16H,1H3,(H,17,18)(H2,14,15,19)/t5-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 398.58 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 114260735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).