methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate

C8H15BrN2O3 — CID 87814645

IUPACmethyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NCC(C)(Br)C(N)=O
InChIInChI=1S/C8H15BrN2O3/c1-5(6(12)14-3)11-4-8(2,9)7(10)13/h5,11H,4H2,1-3H3,(H2,10,13)/t5-,8?/m0/s1
InChIKeyHLPFBMBOKFQWSC-NTFOPCPOSA-N
MW267.12 g/mol
LogP-0.22
Rot. Bonds5

About methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate

methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate (PubChem CID 87814645) has the molecular formula C8H15BrN2O3 and a molecular weight of 267.12 g/mol. Its IUPAC name is methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate
PubChem CID87814645
Molecular FormulaC8H15BrN2O3
Molecular Weight267.12 g/mol
Exact Mass266.03
IUPAC Namemethyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NCC(C)(Br)C(N)=O
InChIInChI=1S/C8H15BrN2O3/c1-5(6(12)14-3)11-4-8(2,9)7(10)13/h5,11H,4H2,1-3H3,(H2,10,13)/t5-,8?/m0/s1
InChIKeyHLPFBMBOKFQWSC-NTFOPCPOSA-N
XLogP-0.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(3,3-dimethylbutylamino)propanoate
CID 54129426
methyl 2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
CID 60691190
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-methylbutanoate
CID 106276355
methyl 2-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]propanoate
CID 60691411
methyl 2-[(3-methoxy-3-methylbutyl)amino]propanoate
CID 103033239
methyl 2-(2,2-dihydroxyethylamino)propanoate
CID 150482479
methyl 2-[[(2S)-2-hydroxypropyl]amino]propanoate
CID 106931964
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
methyl 4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-2,2-dimethylbutanoate
CID 54046049
N-carbamoyl-2-[(2-methoxy-2-methylpropyl)amino]propanamide
CID 115664044
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate (CID 87814645) is methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate is COC(=O)[C@H](C)NCC(C)(Br)C(N)=O.
What is the InChIKey of methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate?
The InChIKey is HLPFBMBOKFQWSC-NTFOPCPOSA-N. The full InChI is InChI=1S/C8H15BrN2O3/c1-5(6(12)14-3)11-4-8(2,9)7(10)13/h5,11H,4H2,1-3H3,(H2,10,13)/t5-,8?/m0/s1.
What are the key properties of methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate?
methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate has a molecular weight of 267.12 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-amino-2-bromo-2-methyl-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 87814645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).