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

C18H26BrN3O4 — CID 71519685

IUPAC(2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C18H26BrN3O4/c1-4-5-14(17(24)25)21-16(23)15(10-11(2)3)22-18(26)20-13-8-6-12(19)7-9-13/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,21,23)(H,24,25)(H2,20,22,26)/t14-,15-/m0/s1
InChIKeyLZDASXAVFDPLHY-GJZGRUSLSA-N
MW428.33 g/mol
LogP3.35
Rot. Bonds9

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

(2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid (PubChem CID 71519685) has the molecular formula C18H26BrN3O4 and a molecular weight of 428.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid
PubChem CID71519685
Molecular FormulaC18H26BrN3O4
Molecular Weight428.33 g/mol
Exact Mass427.11
IUPAC Name(2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C18H26BrN3O4/c1-4-5-14(17(24)25)21-16(23)15(10-11(2)3)22-18(26)20-13-8-6-12(19)7-9-13/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,21,23)(H,24,25)(H2,20,22,26)/t14-,15-/m0/s1
InChIKeyLZDASXAVFDPLHY-GJZGRUSLSA-N
XLogP3.35
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid with MolForge

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Related Compounds

((4-Bromophenyl)carbamoyl)-L-leucylglycine
CID 71526099
2-{[(2S)-2-{[(4-bromophenyl)carbamoyl] amino}-4-methylpentanoyl]amino}-2-methylpropanoic acid
CID 71525458
(S)-2-(3-((S)-1-Carboxy-5-(3-(4-bromophenyl)ureido)pentyl)ureido)pentanedioic Acid
CID 24953443
diethyl ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 71748303
ethyl hydrogen ({[(2S)-2-{[(4-bromophenyl)carbamoyl]amino}-4-methylpentanoyl]amino} methyl)phosphonate
CID 89846407
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-butyric acid
CID 943768
(S)-2-[3-(3-Bromo-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12004611
2-(4-Bromo-phenylamino)-4-methyl-pentanoic acid cyanomethyl-amide
CID 22236159
(2S)-2-amino-3-[[(2S)-5-(4-bromo-N-hydroxyanilino)-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]carbamoylamino]propanoic acid
CID 44222101
(2S)-2-[(2-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584426
(2S)-2-[(3-bromophenyl)carbamoylamino]-N-hydroxy-4-methylpentanamide
CID 71584554
(R)-2-[3-(3-Bromo-phenyl)-ureido]-propionic acid
CID 5424153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid (CID 71519685) is (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid?
The InChIKey is LZDASXAVFDPLHY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26BrN3O4/c1-4-5-14(17(24)25)21-16(23)15(10-11(2)3)22-18(26)20-13-8-6-12(19)7-9-13/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,21,23)(H,24,25)(H2,20,22,26)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid?
(2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid has a molecular weight of 428.33 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]pentanoic acid is sourced from PubChem (CID 71519685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).