(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid

C14H18BrN3O4 — CID 126520434

IUPAC(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrN3O4/c1-2-3-11(13(20)21)18-12(19)8-16-14(22)17-10-6-4-9(15)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,18,19)(H,20,21)(H2,16,17,22)/t11-/m0/s1
InChIKeyPPXPMPKLRLKKOS-NSHDSACASA-N
MW372.22 g/mol
LogP1.94
Rot. Bonds7

About (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid

(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid (PubChem CID 126520434) has the molecular formula C14H18BrN3O4 and a molecular weight of 372.22 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
PubChem CID126520434
Molecular FormulaC14H18BrN3O4
Molecular Weight372.22 g/mol
Exact Mass371.05
IUPAC Name(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrN3O4/c1-2-3-11(13(20)21)18-12(19)8-16-14(22)17-10-6-4-9(15)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,18,19)(H,20,21)(H2,16,17,22)/t11-/m0/s1
InChIKeyPPXPMPKLRLKKOS-NSHDSACASA-N
XLogP1.94
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126563751
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563658
2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520515
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-methylbutanoic acid
CID 126520524
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
2-[(4-bromophenyl)carbamoylamino]-N-methylpentanamide
CID 90387021
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107564044
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]pentanoic acid
CID 107563002
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid (CID 126520434) is (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid is CCC[C@H](NC(=O)CNC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid?
The InChIKey is PPXPMPKLRLKKOS-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrN3O4/c1-2-3-11(13(20)21)18-12(19)8-16-14(22)17-10-6-4-9(15)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,18,19)(H,20,21)(H2,16,17,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid?
(2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid has a molecular weight of 372.22 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 126520434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).