(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C21H28N2O7 — CID 11037193

IUPAC(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)Oc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C21H28N2O7/c1-13(2)11-17(19(25)23-10-4-5-18(23)20(26)27)22-21(28)29-12-15-6-8-16(9-7-15)30-14(3)24/h6-9,13,17-18H,4-5,10-12H2,1-3H3,(H,22,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyZBQJQWWBWYSHTC-ROUUACIJSA-N
MW420.46 g/mol
LogP2.33
Rot. Bonds8

About (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 11037193) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID11037193
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)Oc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C21H28N2O7/c1-13(2)11-17(19(25)23-10-4-5-18(23)20(26)27)22-21(28)29-12-15-6-8-16(9-7-15)30-14(3)24/h6-9,13,17-18H,4-5,10-12H2,1-3H3,(H,22,28)(H,26,27)/t17-,18-/m0/s1
InChIKeyZBQJQWWBWYSHTC-ROUUACIJSA-N
XLogP2.33
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[[(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 11814627
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954190
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19953796
1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19954986
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 11037193) is (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(=O)Oc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZBQJQWWBWYSHTC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-13(2)11-17(19(25)23-10-4-5-18(23)20(26)27)22-21(28)29-12-15-6-8-16(9-7-15)30-14(3)24/h6-9,13,17-18H,4-5,10-12H2,1-3H3,(H,22,28)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-acetyloxyphenyl)methoxycarbonylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11037193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).