(3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H18ClNO4 — CID 7010273

IUPAC(3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyUDUKZORPLJUWTF-NSHDSACASA-N
MW299.75 g/mol
LogP3.38
Rot. Bonds4

About (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 7010273) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID7010273
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyUDUKZORPLJUWTF-NSHDSACASA-N
XLogP3.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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S2 (IR5885-acid)
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3-Amino-3-(3-chlorophenyl)propanoic acid
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ethyl N-[(3-chlorophenyl)(2-oxocycloheptyl)methyl]carbamate
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(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3,4-dichlorophenyl)propanoic acid
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2-(((Tert-butoxy)carbonyl)amino)-2-(4-chlorophenyl)acetic acid
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3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815
(S)-3-(Boc-amino)-4-phenylbutyric acid
CID 2761538

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 7010273) is (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UDUKZORPLJUWTF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 7010273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).