acetic acid;methyl (3S)-3-amino-4-methylpentanoate

C9H19NO4 — CID 119081529

IUPACacetic acid;methyl (3S)-3-amino-4-methylpentanoate
SMILESCC(=O)O.COC(=O)C[C@H](N)C(C)C
InChIInChI=1S/C7H15NO2.C2H4O2/c1-5(2)6(8)4-7(9)10-3;1-2(3)4/h5-6H,4,8H2,1-3H3;1H3,(H,3,4)/t6-;/m0./s1
InChIKeyQONVRSYYBGLKDN-RGMNGODLSA-N
MW205.25 g/mol
LogP0.62
Rot. Bonds3

About acetic acid;methyl (3S)-3-amino-4-methylpentanoate

acetic acid;methyl (3S)-3-amino-4-methylpentanoate (PubChem CID 119081529) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is acetic acid;methyl (3S)-3-amino-4-methylpentanoate.

Molecular Properties

Compound Nameacetic acid;methyl (3S)-3-amino-4-methylpentanoate
PubChem CID119081529
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Nameacetic acid;methyl (3S)-3-amino-4-methylpentanoate
SMILESCC(=O)O.COC(=O)C[C@H](N)C(C)C
InChIInChI=1S/C7H15NO2.C2H4O2/c1-5(2)6(8)4-7(9)10-3;1-2(3)4/h5-6H,4,8H2,1-3H3;1H3,(H,3,4)/t6-;/m0./s1
InChIKeyQONVRSYYBGLKDN-RGMNGODLSA-N
XLogP0.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-4-methylpentanoate;methyl 4-methyl-3-oxopentanoate;sulfane
CID 165061048
methyl (3R,4R)-3-amino-4-hydroxy-5-methylhexanoate
CID 102357296
acetic acid;methyl (3S)-3-amino-4-methoxybutanoate
CID 53259995
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3-methyl-5-oxohexanoate
CID 13198405
acetic acid;ethane-1,1-diamine
CID 157325550
methyl (3R,4S)-3-amino-6-hydroxy-4,6-dimethylheptanoate
CID 101480223
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
(2R)-2-[(3-amino-4-methylpentanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824435
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (3S)-3-amino-4-methylpentanoate?
The IUPAC name of acetic acid;methyl (3S)-3-amino-4-methylpentanoate (CID 119081529) is acetic acid;methyl (3S)-3-amino-4-methylpentanoate.
What is the SMILES notation for acetic acid;methyl (3S)-3-amino-4-methylpentanoate?
The canonical SMILES for acetic acid;methyl (3S)-3-amino-4-methylpentanoate is CC(=O)O.COC(=O)C[C@H](N)C(C)C.
What is the InChIKey of acetic acid;methyl (3S)-3-amino-4-methylpentanoate?
The InChIKey is QONVRSYYBGLKDN-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO2.C2H4O2/c1-5(2)6(8)4-7(9)10-3;1-2(3)4/h5-6H,4,8H2,1-3H3;1H3,(H,3,4)/t6-;/m0./s1.
What are the key properties of acetic acid;methyl (3S)-3-amino-4-methylpentanoate?
acetic acid;methyl (3S)-3-amino-4-methylpentanoate has a molecular weight of 205.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (3S)-3-amino-4-methylpentanoate is sourced from PubChem (CID 119081529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).