(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid

C19H23N3O4 — CID 120694912

IUPAC(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cccc(-n2cccc2)c1)C(=O)O
InChIInChI=1S/C19H23N3O4/c1-13(2)10-16(19(25)26)21-17(23)12-20-18(24)14-6-5-7-15(11-14)22-8-3-4-9-22/h3-9,11,13,16H,10,12H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t16-/m0/s1
InChIKeyDKMANUGCTNPVFA-INIZCTEOSA-N
MW357.41 g/mol
LogP1.82
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid (PubChem CID 120694912) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
PubChem CID120694912
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cccc(-n2cccc2)c1)C(=O)O
InChIInChI=1S/C19H23N3O4/c1-13(2)10-16(19(25)26)21-17(23)12-20-18(24)14-6-5-7-15(11-14)22-8-3-4-9-22/h3-9,11,13,16H,10,12H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t16-/m0/s1
InChIKeyDKMANUGCTNPVFA-INIZCTEOSA-N
XLogP1.82
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695671
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 107822185
(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
(2R)-2-[(3-carbamoylbenzoyl)amino]-4-methylpentanoic acid
CID 78975452
(2S)-4-methyl-2-[[3-(tetrazol-1-yl)benzoyl]amino]pentanoic acid
CID 119361740
N-[2-(dimethylamino)-2-phenylethyl]-3-pyrrol-1-ylbenzamide
CID 110301921
(2S)-2-[[2-[[4-(methoxymethyl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694973
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-4-methylpentanoic acid
CID 119188321
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid (CID 120694912) is (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(-n2cccc2)c1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid?
The InChIKey is DKMANUGCTNPVFA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(2)10-16(19(25)26)21-17(23)12-20-18(24)14-6-5-7-15(11-14)22-8-3-4-9-22/h3-9,11,13,16H,10,12H2,1-2H3,(H,20,24)(H,21,23)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid has a molecular weight of 357.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[(3-pyrrol-1-ylbenzoyl)amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).