(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C21H27N3O8 — CID 175253976

IUPAC(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H27N3O8/c1-21(19(30)23-15(18(28)29)8-9-17(26)27)10-5-11-24(21)16(25)12-22-20(31)32-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,22,31)(H,23,30)(H,26,27)(H,28,29)/t15-,21?/m0/s1
InChIKeyROQWANBWHXDDNM-ZDGMYTEDSA-N
MW449.46 g/mol
LogP0.73
Rot. Bonds10

About (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 175253976) has the molecular formula C21H27N3O8 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID175253976
Molecular FormulaC21H27N3O8
Molecular Weight449.46 g/mol
Exact Mass449.18
IUPAC Name(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H27N3O8/c1-21(19(30)23-15(18(28)29)8-9-17(26)27)10-5-11-24(21)16(25)12-22-20(31)32-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,22,31)(H,23,30)(H,26,27)(H,28,29)/t15-,21?/m0/s1
InChIKeyROQWANBWHXDDNM-ZDGMYTEDSA-N
XLogP0.73
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic 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

(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 67272530
2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 67272370
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11632533
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840
2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 15948954
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl (2S)-2-methyl-2-(2-oxoethylcarbamoyl)pyrrolidine-1-carboxylate
CID 59548489
[(5S)-5-carboxy-2-oxo-5-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentyl]-dimethylsulfanium
CID 44590163
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 67004722
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 175253976) is (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is ROQWANBWHXDDNM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H27N3O8/c1-21(19(30)23-15(18(28)29)8-9-17(26)27)10-5-11-24(21)16(25)12-22-20(31)32-13-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,22,31)(H,23,30)(H,26,27)(H,28,29)/t15-,21?/m0/s1.
What are the key properties of (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 449.46 g/mol, XLogP of 0.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 175253976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).