(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid

C26H38N2O7 — CID 22866087

IUPAC(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CCN(C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H38N2O7/c1-24(2,3)19-14-15-28(26(19,22(32)33)25(4,5)6)20(29)13-12-18(21(30)31)27-23(34)35-16-17-10-8-7-9-11-17/h7-11,18-19H,12-16H2,1-6H3,(H,27,34)(H,30,31)(H,32,33)/t18-,19?,26-/m0/s1
InChIKeyQXRNPEZKEIJMCJ-RXBAOPJQSA-N
MW490.60 g/mol
LogP3.91
Rot. Bonds8

About (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid

(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22866087) has the molecular formula C26H38N2O7 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22866087
Molecular FormulaC26H38N2O7
Molecular Weight490.60 g/mol
Exact Mass490.27
IUPAC Name(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CCN(C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H38N2O7/c1-24(2,3)19-14-15-28(26(19,22(32)33)25(4,5)6)20(29)13-12-18(21(30)31)27-23(34)35-16-17-10-8-7-9-11-17/h7-11,18-19H,12-16H2,1-6H3,(H,27,34)(H,30,31)(H,32,33)/t18-,19?,26-/m0/s1
InChIKeyQXRNPEZKEIJMCJ-RXBAOPJQSA-N
XLogP3.91
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]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

sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid (CID 22866087) is (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)C1CCN(C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@@]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QXRNPEZKEIJMCJ-RXBAOPJQSA-N. The full InChI is InChI=1S/C26H38N2O7/c1-24(2,3)19-14-15-28(26(19,22(32)33)25(4,5)6)20(29)13-12-18(21(30)31)27-23(34)35-16-17-10-8-7-9-11-17/h7-11,18-19H,12-16H2,1-6H3,(H,27,34)(H,30,31)(H,32,33)/t18-,19?,26-/m0/s1.
What are the key properties of (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22866087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).