(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid

C19H28N2O4 — CID 13118445

IUPAC(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-12(2)10-15(20-17(22)14-8-6-5-7-9-14)18(23)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1
InChIKeySFWSIDCDOVCIPW-HOTGVXAUSA-N
MW348.44 g/mol
LogP2.45
Rot. Bonds9

About (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 13118445) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID13118445
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O4/c1-12(2)10-15(20-17(22)14-8-6-5-7-9-14)18(23)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1
InChIKeySFWSIDCDOVCIPW-HOTGVXAUSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.45
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-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 13118445) is (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is SFWSIDCDOVCIPW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)10-15(20-17(22)14-8-6-5-7-9-14)18(23)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 348.44 g/mol, XLogP of 2.45, 9 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-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 13118445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).