(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid

C17H22ClNO6 — CID 66662602

IUPAC(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
SMILESCC(C)C(=O)O[C@@H](C)OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO6/c1-10(2)16(22)24-11(3)25-17(23)19-9-13(8-15(20)21)12-4-6-14(18)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,23)(H,20,21)/t11-,13+/m1/s1
InChIKeyYUAXWPUEMMLXAN-YPMHNXCESA-N
MW371.82 g/mol
LogP3.17
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid

(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid (PubChem CID 66662602) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
PubChem CID66662602
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Name(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
SMILESCC(C)C(=O)O[C@@H](C)OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO6/c1-10(2)16(22)24-11(3)25-17(23)19-9-13(8-15(20)21)12-4-6-14(18)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,23)(H,20,21)/t11-,13+/m1/s1
InChIKeyYUAXWPUEMMLXAN-YPMHNXCESA-N
XLogP3.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 90989841
(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 91531091
[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid
CID 91514585
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid
CID 59365398
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
CID 112514869
2-[[4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid
CID 154808714
2-[[(3R)-4-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]acetic acid;hydrochloride
CID 44668115
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid (CID 66662602) is (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid is CC(C)C(=O)O[C@@H](C)OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
The InChIKey is YUAXWPUEMMLXAN-YPMHNXCESA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-10(2)16(22)24-11(3)25-17(23)19-9-13(8-15(20)21)12-4-6-14(18)7-5-12/h4-7,10-11,13H,8-9H2,1-3H3,(H,19,23)(H,20,21)/t11-,13+/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid?
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid has a molecular weight of 371.82 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid is sourced from PubChem (CID 66662602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).