(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid

C8H14BrNO4 — CID 54083771

IUPAC(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCCBr)C(=O)O
InChIInChI=1S/C8H14BrNO4/c1-5(2)6(7(11)12)10-8(13)14-4-3-9/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyMOYSERPELVBQBC-LURJTMIESA-N
MW268.11 g/mol
LogP1.22
Rot. Bonds5

About (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid

(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 54083771) has the molecular formula C8H14BrNO4 and a molecular weight of 268.11 g/mol. Its IUPAC name is (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
PubChem CID54083771
Molecular FormulaC8H14BrNO4
Molecular Weight268.11 g/mol
Exact Mass267.01
IUPAC Name(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCCBr)C(=O)O
InChIInChI=1S/C8H14BrNO4/c1-5(2)6(7(11)12)10-8(13)14-4-3-9/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyMOYSERPELVBQBC-LURJTMIESA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
(2S)-3-methyl-2-(2,2,2-trideuterioethoxycarbonylamino)butanoic acid
CID 169440059
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 73350152
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
(2S)-3-methyl-2-(1,1,2-trichloroethoxycarbonylamino)butanoic acid
CID 119092788
(2S)-2-(ethenoxycarbonylamino)-3-methylbutanoic acid
CID 131878927
2-[(3-methoxy-2-methylpropanoyl)amino]-3-methylbutanoic acid
CID 119170014
3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
CID 90859610

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid (CID 54083771) is (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)OCCBr)C(=O)O.
What is the InChIKey of (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is MOYSERPELVBQBC-LURJTMIESA-N. The full InChI is InChI=1S/C8H14BrNO4/c1-5(2)6(7(11)12)10-8(13)14-4-3-9/h5-6H,3-4H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid?
(2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 268.11 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromoethoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 54083771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).