methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate

C10H20N2O4 — CID 129012241

IUPACmethyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CN
InChIInChI=1S/C10H20N2O4/c1-6(2)4-7(10(15)16-3)12-9(14)8(13)5-11/h6-8,13H,4-5,11H2,1-3H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyMWFLBYFOZYTYEE-YUMQZZPRSA-N
MW232.28 g/mol
LogP-0.99
Rot. Bonds6

About methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 129012241) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
PubChem CID129012241
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Namemethyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CN
InChIInChI=1S/C10H20N2O4/c1-6(2)4-7(10(15)16-3)12-9(14)8(13)5-11/h6-8,13H,4-5,11H2,1-3H3,(H,12,14)/t7-,8-/m0/s1
InChIKeyMWFLBYFOZYTYEE-YUMQZZPRSA-N
XLogP-0.99
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(2S)-2-hydroxypentanoyl]amino]-4-methylpentanoate
CID 58691175
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl 2-[(3-amino-1-methoxy-1-oxopropan-2-yl)amino]-4-methylpentanoate
CID 23573227

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate (CID 129012241) is methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CN.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
The InChIKey is MWFLBYFOZYTYEE-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-6(2)4-7(10(15)16-3)12-9(14)8(13)5-11/h6-8,13H,4-5,11H2,1-3H3,(H,12,14)/t7-,8-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 232.28 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 129012241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).