(2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate

C12H23NO5 — CID 174857893

IUPAC(2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)O.CC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2.C6H10O3/c1-4(2)3-5(7)6(8)9;1-4(5(2)7)6(8)9-3/h4-5H,3,7H2,1-2H3,(H,8,9);5,7H,1H2,2-3H3/t5-;/m0./s1
InChIKeyDGKDJPIQDWRBHD-JEDNCBNOSA-N
MW261.32 g/mol
LogP0.54
Rot. Bonds5

About (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate

(2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate (PubChem CID 174857893) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate
PubChem CID174857893
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name(2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(C)O.CC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2.C6H10O3/c1-4(2)3-5(7)6(8)9;1-4(5(2)7)6(8)9-3/h4-5H,3,7H2,1-2H3,(H,8,9);5,7H,1H2,2-3H3/t5-;/m0./s1
InChIKeyDGKDJPIQDWRBHD-JEDNCBNOSA-N
XLogP0.54
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
2-amino-4-methylpentanoic acid;chromium
CID 88640601
(2S)-2-amino-4-methylpentanoic acid;hydrazine
CID 160824424
(2S)-2-amino-4-methylpentanoic acid;cerium
CID 86698944
CID 6369563
CID 6369563
(2S)-2-amino-4-methylpentanoic acid;methyl 2-hydroxybutanoate
CID 131724020
sodium;(2S)-2-amino-4-methylpentanoic acid;hydride
CID 173065319
(2S)-2-amino-4-methylpentanoic acid;oxovanadium
CID 175017880
bis((2S)-2-amino-4-methylpentanoic acid);bis((2S)-2-aminopropanoic acid)
CID 57354298
acetaldehyde;(2R)-2-amino-4-methylpentanoic acid
CID 155104074
(2S)-2-amino-4-methylpentanoic acid;2-hydroxyacetic acid
CID 160585227
(2S)-2-amino-4-methylpentanoic acid;propanoic acid
CID 158078275

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate?
The IUPAC name of (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate (CID 174857893) is (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC)C(C)O.CC(C)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate?
The InChIKey is DGKDJPIQDWRBHD-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO2.C6H10O3/c1-4(2)3-5(7)6(8)9;1-4(5(2)7)6(8)9-3/h4-5H,3,7H2,1-2H3,(H,8,9);5,7H,1H2,2-3H3/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate?
(2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate has a molecular weight of 261.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoic acid;methyl 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 174857893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).