methyl (2S)-2-(4-hydroxypentanoylamino)propanoate

C9H17NO4 — CID 79200430

IUPACmethyl (2S)-2-(4-hydroxypentanoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(C)O
InChIInChI=1S/C9H17NO4/c1-6(11)4-5-8(12)10-7(2)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6?,7-/m0/s1
InChIKeyXZSPJVWIDICEGZ-MLWJPKLSSA-N
MW203.24 g/mol
LogP-0.17
Rot. Bonds5

About methyl (2S)-2-(4-hydroxypentanoylamino)propanoate

methyl (2S)-2-(4-hydroxypentanoylamino)propanoate (PubChem CID 79200430) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (2S)-2-(4-hydroxypentanoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-hydroxypentanoylamino)propanoate
PubChem CID79200430
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl (2S)-2-(4-hydroxypentanoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(C)O
InChIInChI=1S/C9H17NO4/c1-6(11)4-5-8(12)10-7(2)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6?,7-/m0/s1
InChIKeyXZSPJVWIDICEGZ-MLWJPKLSSA-N
XLogP-0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011707
methyl 2-(pentanoylamino)propanoate
CID 541659
methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate
CID 65290947
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
N-(1-amino-1-oxopropan-2-yl)-4-methylpentanamide
CID 88911666
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-4-hydroxypentanamide
CID 103113627
methyl (2S)-2-[[4-(azepan-1-yl)-4-oxobutanoyl]amino]propanoate
CID 175966410
4-hydroxy-N-(4-methylpentan-2-yl)pentanamide
CID 79204272
methyl (2S)-2-[[2-[2-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylamino]ethyl-methylamino]acetyl]amino]propanoate
CID 102470041
methyl (2R)-2-acetamidopropanoate
CID 6951031
methyl 2-[3-(2-hydroxyphenyl)propanoylamino]propanoate
CID 60712354

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-hydroxypentanoylamino)propanoate?
The IUPAC name of methyl (2S)-2-(4-hydroxypentanoylamino)propanoate (CID 79200430) is methyl (2S)-2-(4-hydroxypentanoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-hydroxypentanoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(4-hydroxypentanoylamino)propanoate is COC(=O)[C@H](C)NC(=O)CCC(C)O.
What is the InChIKey of methyl (2S)-2-(4-hydroxypentanoylamino)propanoate?
The InChIKey is XZSPJVWIDICEGZ-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(11)4-5-8(12)10-7(2)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6?,7-/m0/s1.
What are the key properties of methyl (2S)-2-(4-hydroxypentanoylamino)propanoate?
methyl (2S)-2-(4-hydroxypentanoylamino)propanoate has a molecular weight of 203.24 g/mol, XLogP of -0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-hydroxypentanoylamino)propanoate is sourced from PubChem (CID 79200430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).