(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C20H30N2O5 — CID 46930259

IUPAC(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-11(2)9-15(19(25)22-16(20(26)27)10-12(3)4)21-18(24)14-7-6-8-17(23)13(14)5/h6-8,11-12,15-16,23H,9-10H2,1-5H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1
InChIKeyFYGMXTPIRWHDOD-HOTGVXAUSA-N
MW378.47 g/mol
LogP2.46
Rot. Bonds9

About (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 46930259) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID46930259
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N2O5/c1-11(2)9-15(19(25)22-16(20(26)27)10-12(3)4)21-18(24)14-7-6-8-17(23)13(14)5/h6-8,11-12,15-16,23H,9-10H2,1-5H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1
InChIKeyFYGMXTPIRWHDOD-HOTGVXAUSA-N
XLogP2.46
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid
CID 119363699
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
4-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4974681
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
3-hydroxy-2-methyl-N-(3-methylbutan-2-yl)benzamide
CID 82786626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 46930259) is (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is Cc1c(O)cccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is FYGMXTPIRWHDOD-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-11(2)9-15(19(25)22-16(20(26)27)10-12(3)4)21-18(24)14-7-6-8-17(23)13(14)5/h6-8,11-12,15-16,23H,9-10H2,1-5H3,(H,21,24)(H,22,25)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 46930259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).