methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate

C14H17BrClNO3 — CID 97181684

IUPACmethyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)[C@@H](CNC(=O)[C@@H](C)Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17BrClNO3/c1-9(15)13(18)17-8-11(14(19)20-2)7-10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/t9-,11-/m1/s1
InChIKeyAVRVVAQZADXCHM-MWLCHTKSSA-N
MW362.65 g/mol
LogP2.57
Rot. Bonds6

About methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate

methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate (PubChem CID 97181684) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate
PubChem CID97181684
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Namemethyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)[C@@H](CNC(=O)[C@@H](C)Br)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H17BrClNO3/c1-9(15)13(18)17-8-11(14(19)20-2)7-10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/t9-,11-/m1/s1
InChIKeyAVRVVAQZADXCHM-MWLCHTKSSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
CID 102381122
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
3-(bromomethyl)-4-(4-chlorophenyl)butan-2-one
CID 101123334
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60638078
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate (CID 97181684) is methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate is COC(=O)[C@@H](CNC(=O)[C@@H](C)Br)Cc1ccc(Cl)cc1.
What is the InChIKey of methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate?
The InChIKey is AVRVVAQZADXCHM-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-9(15)13(18)17-8-11(14(19)20-2)7-10-3-5-12(16)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,17,18)/t9-,11-/m1/s1.
What are the key properties of methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate?
methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate has a molecular weight of 362.65 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 97181684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).