4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H21N3O4 — CID 170255888

IUPAC4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC/C=C\c1c(C[C@H](NC(=O)CCC(=O)O)C(N)=O)c[nH]c1C
InChIInChI=1S/C15H21N3O4/c1-3-4-11-9(2)17-8-10(11)7-12(15(16)22)18-13(19)5-6-14(20)21/h3-4,8,12,17H,5-7H2,1-2H3,(H2,16,22)(H,18,19)(H,20,21)/b4-3-/t12-/m0/s1
InChIKeyDNYCWRNYTCWAPI-MVZIDQBPSA-N
MW307.35 g/mol
LogP0.73
Rot. Bonds8

About 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170255888) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID170255888
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESC/C=C\c1c(C[C@H](NC(=O)CCC(=O)O)C(N)=O)c[nH]c1C
InChIInChI=1S/C15H21N3O4/c1-3-4-11-9(2)17-8-10(11)7-12(15(16)22)18-13(19)5-6-14(20)21/h3-4,8,12,17H,5-7H2,1-2H3,(H2,16,22)(H,18,19)(H,20,21)/b4-3-/t12-/m0/s1
InChIKeyDNYCWRNYTCWAPI-MVZIDQBPSA-N
XLogP0.73
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 166842954
N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 129132728
4-[[(2S)-1-amino-1-oxo-3-quinolin-4-ylpropan-2-yl]amino]-4-oxobutanoic acid
CID 170256566
2-amino-5-[[1-[2-(dimethylamino)-2-oxoethoxy]-1-oxo-3-(4-prop-1-enyl-5-prop-1-en-2-yl-1H-pyrrol-3-yl)propan-2-yl]amino]-5-oxopentanoic acid
CID 123206576
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 10372489
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
(2S)-3-[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 145304917
N-[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 11629105
N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]tetradecanamide
CID 90681152
(2S)-2-[[(4S)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 66755691

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 170255888) is 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is C/C=C\c1c(C[C@H](NC(=O)CCC(=O)O)C(N)=O)c[nH]c1C.
What is the InChIKey of 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DNYCWRNYTCWAPI-MVZIDQBPSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-4-11-9(2)17-8-10(11)7-12(15(16)22)18-13(19)5-6-14(20)21/h3-4,8,12,17H,5-7H2,1-2H3,(H2,16,22)(H,18,19)(H,20,21)/b4-3-/t12-/m0/s1.
What are the key properties of 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 0.73, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-amino-3-[5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170255888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).