phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H24ClNO4 — CID 142440889

IUPACphenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](C(=O)Oc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-14(19(24)26-17-8-6-5-7-9-17)18(15-10-12-16(22)13-11-15)23-20(25)27-21(2,3)4/h5-14,18H,1-4H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyJACILXMJPXFRIY-KSSFIOAISA-N
MW389.88 g/mol
LogP5.15
Rot. Bonds5

About phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 142440889) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namephenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID142440889
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namephenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](C(=O)Oc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO4/c1-14(19(24)26-17-8-6-5-7-9-17)18(15-10-12-16(22)13-11-15)23-20(25)27-21(2,3)4/h5-14,18H,1-4H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyJACILXMJPXFRIY-KSSFIOAISA-N
XLogP5.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
phenyl N-[1-(4-chlorophenyl)-2-methylpropyl]carbamate
CID 60709177
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(1R,2S)-2-amino-1-(4-chlorophenyl)-2-(3-methoxyphenyl)ethyl]carbamate
CID 118548096
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 142440889) is phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](C(=O)Oc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JACILXMJPXFRIY-KSSFIOAISA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-14(19(24)26-17-8-6-5-7-9-17)18(15-10-12-16(22)13-11-15)23-20(25)27-21(2,3)4/h5-14,18H,1-4H3,(H,23,25)/t14-,18-/m0/s1.
What are the key properties of phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 389.88 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,3S)-3-(4-chlorophenyl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 142440889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).