(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C11H18N2O7 — CID 15200226

IUPAC(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C11H18N2O7/c1-11(2,3)20-10(19)13-6(4-7(14)15)9(18)12-5-8(16)17/h6H,4-5H2,1-3H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyZVYODXGAWYHZNR-LURJTMIESA-N
MW290.27 g/mol
LogP-0.44
Rot. Bonds6

About (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 15200226) has the molecular formula C11H18N2O7 and a molecular weight of 290.27 g/mol. Its IUPAC name is (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID15200226
Molecular FormulaC11H18N2O7
Molecular Weight290.27 g/mol
Exact Mass290.11
IUPAC Name(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C11H18N2O7/c1-11(2,3)20-10(19)13-6(4-7(14)15)9(18)12-5-8(16)17/h6H,4-5H2,1-3H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/t6-/m0/s1
InChIKeyZVYODXGAWYHZNR-LURJTMIESA-N
XLogP-0.44
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 153047675
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
(3S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 7018765
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923
2-[[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetyl]amino]acetyl]amino]acetic acid
CID 22025867
ethane;methane;2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetic acid
CID 172608163
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 11072088
2-[[(2S)-3-cyclopenta-1,3-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid
CID 101162785
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
CID 53462297
methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
CID 10716793

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 15200226) is (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is ZVYODXGAWYHZNR-LURJTMIESA-N. The full InChI is InChI=1S/C11H18N2O7/c1-11(2,3)20-10(19)13-6(4-7(14)15)9(18)12-5-8(16)17/h6H,4-5H2,1-3H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 290.27 g/mol, XLogP of -0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 15200226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).