methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate

C9H17NO4 — CID 54104993

IUPACmethyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate
SMILESCC[C@H](C)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-4-6(2)8(12)10-7(5-11)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7?/m0/s1
InChIKeyNDCVTQWYRMVNJI-PKPIPKONSA-N
MW203.24 g/mol
LogP-0.32
Rot. Bonds5

About methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate

methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate (PubChem CID 54104993) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate
PubChem CID54104993
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate
SMILESCC[C@H](C)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-4-6(2)8(12)10-7(5-11)9(13)14-3/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7?/m0/s1
InChIKeyNDCVTQWYRMVNJI-PKPIPKONSA-N
XLogP-0.32
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 ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate (CID 54104993) is methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate is CC[C@H](C)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate?
The InChIKey is NDCVTQWYRMVNJI-PKPIPKONSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-6(2)8(12)10-7(5-11)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 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate?
methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate has a molecular weight of 203.24 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[(2S)-2-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 54104993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).