(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H17BrNO4- — CID 7010256

IUPAC(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4/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)/p-1/t11-/m0/s1
InChIKeyUTYRIGRZLZNTLR-NSHDSACASA-M
MW343.20 g/mol
LogP2.15
Rot. Bonds4

About (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7010256) has the molecular formula C14H17BrNO4- and a molecular weight of 343.20 g/mol. Its IUPAC name is (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7010256
Molecular FormulaC14H17BrNO4-
Molecular Weight343.20 g/mol
Exact Mass342.03
IUPAC Name(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4/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)/p-1/t11-/m0/s1
InChIKeyUTYRIGRZLZNTLR-NSHDSACASA-M
XLogP2.15
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015491
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
CID 107250353
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7010256) is (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])c1cccc(Br)c1.
What is the InChIKey of (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UTYRIGRZLZNTLR-NSHDSACASA-M. The full InChI is InChI=1S/C14H18BrNO4/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)/p-1/t11-/m0/s1.
What are the key properties of (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 343.20 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7010256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).