benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate

C21H23ClN6O4 — CID 46227856

IUPACbenzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23ClN6O4/c1-12(29)16(20(31)32-10-13-5-3-2-4-6-13)25-15(30)9-28(14-7-8-14)19-17-18(24-11-23-17)26-21(22)27-19/h2-6,11-12,14,16,29H,7-10H2,1H3,(H,25,30)(H,23,24,26,27)/t12-,16+/m1/s1
InChIKeyULGIXCNZVGQWFF-WBMJQRKESA-N
MW458.91 g/mol
LogP1.58
Rot. Bonds9

About benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate

benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate (PubChem CID 46227856) has the molecular formula C21H23ClN6O4 and a molecular weight of 458.91 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate
PubChem CID46227856
Molecular FormulaC21H23ClN6O4
Molecular Weight458.91 g/mol
Exact Mass458.15
IUPAC Namebenzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23ClN6O4/c1-12(29)16(20(31)32-10-13-5-3-2-4-6-13)25-15(30)9-28(14-7-8-14)19-17-18(24-11-23-17)26-21(22)27-19/h2-6,11-12,14,16,29H,7-10H2,1H3,(H,25,30)(H,23,24,26,27)/t12-,16+/m1/s1
InChIKeyULGIXCNZVGQWFF-WBMJQRKESA-N
XLogP1.58
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate 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

2-chloro-N-cyclopropyl-N-(3-methylbutyl)-7H-purin-6-amine
CID 104787270
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
benzyl N-(6-chloro-7H-purin-2-yl)carbamate
CID 130581137
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoate
CID 10715444
benzyl 4-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 146344524
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl N-benzoyl-N-(6-oxo-1,7-dihydropurin-2-yl)carbamate
CID 175814520
N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine
CID 141230720

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate (CID 46227856) is benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate is C[C@@H](O)[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate?
The InChIKey is ULGIXCNZVGQWFF-WBMJQRKESA-N. The full InChI is InChI=1S/C21H23ClN6O4/c1-12(29)16(20(31)32-10-13-5-3-2-4-6-13)25-15(30)9-28(14-7-8-14)19-17-18(24-11-23-17)26-21(22)27-19/h2-6,11-12,14,16,29H,7-10H2,1H3,(H,25,30)(H,23,24,26,27)/t12-,16+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate?
benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate has a molecular weight of 458.91 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 46227856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).