4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C13H22N2O7 — CID 146381923

IUPAC4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](C)NC(=O)C(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O7/c1-7(11(19)21-5)14-10(18)8(6-9(16)17)15-12(20)22-13(2,3)4/h7-8H,6H2,1-5H3,(H,14,18)(H,15,20)(H,16,17)/t7-,8?/m0/s1
InChIKeyQYCUCNMUSWEEBV-JAMMHHFISA-N
MW318.33 g/mol
LogP0.03
Rot. Bonds6

About 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 146381923) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID146381923
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](C)NC(=O)C(CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O7/c1-7(11(19)21-5)14-10(18)8(6-9(16)17)15-12(20)22-13(2,3)4/h7-8H,6H2,1-5H3,(H,14,18)(H,15,20)(H,16,17)/t7-,8?/m0/s1
InChIKeyQYCUCNMUSWEEBV-JAMMHHFISA-N
XLogP0.03
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
(5S)-5-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxohexanoic acid
CID 25194264
methyl (2S)-2-[[4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoate
CID 59366996
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoate
CID 86308295
methyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoyl]amino]propanoate
CID 102311879
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
(4S)-4-[[(2S)-2-[[(2S)-4-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-5-(methoxycarbonylamino)-5-oxopentanoic acid
CID 73345555

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 146381923) is 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)[C@H](C)NC(=O)C(CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is QYCUCNMUSWEEBV-JAMMHHFISA-N. The full InChI is InChI=1S/C13H22N2O7/c1-7(11(19)21-5)14-10(18)8(6-9(16)17)15-12(20)22-13(2,3)4/h7-8H,6H2,1-5H3,(H,14,18)(H,15,20)(H,16,17)/t7-,8?/m0/s1.
What are the key properties of 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146381923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).