3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid

C18H29BrN3O5P — CID 71811753

IUPAC3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C18H29BrN3O5P/c1-5-12(4)15(16(23)22-18(6-2,7-3)28(25,26)27)21-17(24)20-14-10-8-13(19)9-11-14/h8-12,15H,5-7H2,1-4H3,(H,22,23)(H2,20,21,24)(H2,25,26,27)/t12-,15-/m0/s1
InChIKeyYSIPLFOWHLWCMU-WFASDCNBSA-N
MW478.32 g/mol
LogP3.80
Rot. Bonds9

About 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid

3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid (PubChem CID 71811753) has the molecular formula C18H29BrN3O5P and a molecular weight of 478.32 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid
PubChem CID71811753
Molecular FormulaC18H29BrN3O5P
Molecular Weight478.32 g/mol
Exact Mass477.10
IUPAC Name3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(CC)(CC)P(=O)(O)O
InChIInChI=1S/C18H29BrN3O5P/c1-5-12(4)15(16(23)22-18(6-2,7-3)28(25,26)27)21-17(24)20-14-10-8-13(19)9-11-14/h8-12,15H,5-7H2,1-4H3,(H,22,23)(H2,20,21,24)(H2,25,26,27)/t12-,15-/m0/s1
InChIKeyYSIPLFOWHLWCMU-WFASDCNBSA-N
XLogP3.80
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
[[2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]methyl-propan-2-yloxyphosphinic acid
CID 123948358
2-[(4-bromophenyl)carbamoylamino]-N-[di(propan-2-yloxy)phosphorylmethyl]pentanamide
CID 123596637
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid (CID 71811753) is 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid is CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NC(CC)(CC)P(=O)(O)O.
What is the InChIKey of 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid?
The InChIKey is YSIPLFOWHLWCMU-WFASDCNBSA-N. The full InChI is InChI=1S/C18H29BrN3O5P/c1-5-12(4)15(16(23)22-18(6-2,7-3)28(25,26)27)21-17(24)20-14-10-8-13(19)9-11-14/h8-12,15H,5-7H2,1-4H3,(H,22,23)(H2,20,21,24)(H2,25,26,27)/t12-,15-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid?
3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid has a molecular weight of 478.32 g/mol, XLogP of 3.80, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-3-methylpentanoyl]amino]pentan-3-ylphosphonic acid is sourced from PubChem (CID 71811753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).