(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid

C17H24BrNO3 — CID 11696368

IUPAC(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H24BrNO3/c1-4-5-6-15(20)19(16(12(2)3)17(21)22)11-13-7-9-14(18)10-8-13/h7-10,12,16H,4-6,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyMQUSOWYDELDFBC-INIZCTEOSA-N
MW370.29 g/mol
LogP4.08
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 11696368) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID11696368
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H24BrNO3/c1-4-5-6-15(20)19(16(12(2)3)17(21)22)11-13-7-9-14(18)10-8-13/h7-10,12,16H,4-6,11H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyMQUSOWYDELDFBC-INIZCTEOSA-N
XLogP4.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid (CID 11696368) is (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(Br)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is MQUSOWYDELDFBC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-4-5-6-15(20)19(16(12(2)3)17(21)22)11-13-7-9-14(18)10-8-13/h7-10,12,16H,4-6,11H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 370.29 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11696368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).