(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid

C16H27NO8 — CID 129183256

IUPAC(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid
SMILESCC(C)COC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-9(2)8-23-14(21)11(17-15(22)25-16(4,5)6)7-12(18)24-10(3)13(19)20/h9-11H,7-8H2,1-6H3,(H,17,22)(H,19,20)/t10-,11-/m0/s1
InChIKeyZDVQAVYVMHHGAW-QWRGUYRKSA-N
MW361.39 g/mol
LogP1.49
Rot. Bonds8

About (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid

(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid (PubChem CID 129183256) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid
PubChem CID129183256
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid
SMILESCC(C)COC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO8/c1-9(2)8-23-14(21)11(17-15(22)25-16(4,5)6)7-12(18)24-10(3)13(19)20/h9-11H,7-8H2,1-6H3,(H,17,22)(H,19,20)/t10-,11-/m0/s1
InChIKeyZDVQAVYVMHHGAW-QWRGUYRKSA-N
XLogP1.49
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl] 1-O-(2-methylpropyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 129183169
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 175583050
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid (CID 129183256) is (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid is CC(C)COC(=O)[C@H](CC(=O)O[C@@H](C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid?
The InChIKey is ZDVQAVYVMHHGAW-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H27NO8/c1-9(2)8-23-14(21)11(17-15(22)25-16(4,5)6)7-12(18)24-10(3)13(19)20/h9-11H,7-8H2,1-6H3,(H,17,22)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid?
(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 361.39 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 129183256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).