(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C15H21N3O5 — CID 120695275

IUPAC(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(=O)c1c[nH]c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H21N3O5/c1-8(2)4-12(15(22)23)18-13(20)7-17-14(21)11-5-10(6-16-11)9(3)19/h5-6,8,12,16H,4,7H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyZECCEOSVTBYGRC-LBPRGKRZSA-N
MW323.35 g/mol
LogP0.56
Rot. Bonds8

About (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695275) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695275
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(=O)c1c[nH]c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H21N3O5/c1-8(2)4-12(15(22)23)18-13(20)7-17-14(21)11-5-10(6-16-11)9(3)19/h5-6,8,12,16H,4,7H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1
InChIKeyZECCEOSVTBYGRC-LBPRGKRZSA-N
XLogP0.56
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695708
4-acetyl-N-[(2R)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
CID 83039375
(2R)-2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 30064551
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S,3S)-2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 61132584
(2S)-4-methyl-2-[[2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695591
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694707
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695269
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695275) is (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(=O)c1c[nH]c(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ZECCEOSVTBYGRC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-8(2)4-12(15(22)23)18-13(20)7-17-14(21)11-5-10(6-16-11)9(3)19/h5-6,8,12,16H,4,7H2,1-3H3,(H,17,21)(H,18,20)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).