(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid

C24H32N2O4 — CID 70561151

IUPAC(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C24H32N2O4/c1-16(2)14-20(24(29)30)25-23(28)21(17(3)15-18-10-6-4-7-11-18)26-22(27)19-12-8-5-9-13-19/h4-10,12-13,16-18,20-21H,11,14-15H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t17?,18?,20-,21-/m0/s1
InChIKeyPTFVTVLDOXPWEE-RQWVFBBXSA-N
MW412.53 g/mol
LogP3.56
Rot. Bonds10

About (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 70561151) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID70561151
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C24H32N2O4/c1-16(2)14-20(24(29)30)25-23(28)21(17(3)15-18-10-6-4-7-11-18)26-22(27)19-12-8-5-9-13-19/h4-10,12-13,16-18,20-21H,11,14-15H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t17?,18?,20-,21-/m0/s1
InChIKeyPTFVTVLDOXPWEE-RQWVFBBXSA-N
XLogP3.56
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 70561151) is (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)CC1C=CC=CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is PTFVTVLDOXPWEE-RQWVFBBXSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-16(2)14-20(24(29)30)25-23(28)21(17(3)15-18-10-6-4-7-11-18)26-22(27)19-12-8-5-9-13-19/h4-10,12-13,16-18,20-21H,11,14-15H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/t17?,18?,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 412.53 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzamido-4-cyclohexa-2,4-dien-1-yl-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 70561151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).