methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate

C10H20N2O4 — CID 81083004

IUPACmethyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
SMILESCOCC(N)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H20N2O4/c1-6(2)8(10(14)16-4)12-9(13)7(11)5-15-3/h6-8H,5,11H2,1-4H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyCARITOMPMDQRCT-MQWKRIRWSA-N
MW232.28 g/mol
LogP-0.73
Rot. Bonds6

About methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate (PubChem CID 81083004) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
PubChem CID81083004
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Namemethyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate
SMILESCOCC(N)C(=O)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C10H20N2O4/c1-6(2)8(10(14)16-4)12-9(13)7(11)5-15-3/h6-8H,5,11H2,1-4H3,(H,12,13)/t7?,8-/m0/s1
InChIKeyCARITOMPMDQRCT-MQWKRIRWSA-N
XLogP-0.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571
2-amino-3-methoxy-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 81101107
2-amino-3-methoxy-N-(1-methoxypropan-2-yl)propanamide
CID 81082109
methyl (2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoate
CID 57114090
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
3-methoxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]propanoic acid
CID 81083929
methyl (2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-methylbutanoate
CID 113353339
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 2-(2-bromopropanoylamino)-3-methylbutanoate
CID 82110652
methyl (2S)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoate
CID 104904819

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate (CID 81083004) is methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate is COCC(N)C(=O)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate?
The InChIKey is CARITOMPMDQRCT-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-6(2)8(10(14)16-4)12-9(13)7(11)5-15-3/h6-8H,5,11H2,1-4H3,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate has a molecular weight of 232.28 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-3-methoxypropanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 81083004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).