(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid

C23H29N3O8 — CID 67272530

IUPAC(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESC=CC[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O8/c1-2-11-23(21(32)25-17(20(30)31)9-10-19(28)29)12-6-13-26(23)18(27)14-24-22(33)34-15-16-7-4-3-5-8-16/h2-5,7-8,17H,1,6,9-15H2,(H,24,33)(H,25,32)(H,28,29)(H,30,31)/t17-,23-/m0/s1
InChIKeyUWDAEKKFLJPCQS-SBUREZEXSA-N
MW475.50 g/mol
LogP1.28
Rot. Bonds12

About (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 67272530) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID67272530
Molecular FormulaC23H29N3O8
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Name(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESC=CC[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C23H29N3O8/c1-2-11-23(21(32)25-17(20(30)31)9-10-19(28)29)12-6-13-26(23)18(27)14-24-22(33)34-15-16-7-4-3-5-8-16/h2-5,7-8,17H,1,6,9-15H2,(H,24,33)(H,25,32)(H,28,29)(H,30,31)/t17-,23-/m0/s1
InChIKeyUWDAEKKFLJPCQS-SBUREZEXSA-N
XLogP1.28
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 175253976
(2S)-2-[[(2R)-1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 11632533
methyl (2S)-2-ethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 67272370
2-[[1-(2-aminoacetyl)-2-benzylpyrrolidine-2-carbonyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 15948954
2-methyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 76746304
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
(2S)-2-[[3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]pentanedioic acid
CID 173435137
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl N-[(2S)-1-(2-acetyl-2-propylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 126732277
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 67272530) is (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid is C=CC[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is UWDAEKKFLJPCQS-SBUREZEXSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-2-11-23(21(32)25-17(20(30)31)9-10-19(28)29)12-6-13-26(23)18(27)14-24-22(33)34-15-16-7-4-3-5-8-16/h2-5,7-8,17H,1,6,9-15H2,(H,24,33)(H,25,32)(H,28,29)(H,30,31)/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 475.50 g/mol, XLogP of 1.28, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]-2-prop-2-enylpyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67272530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).