(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid

C17H21NO7 — CID 14132537

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H21NO7/c1-17(2,3)25-16(23)18-12(15(21)22)9-14(20)24-10-13(19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyNAUJONNMGHRMOO-LBPRGKRZSA-N
MW351.36 g/mol
LogP1.78
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid (PubChem CID 14132537) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
PubChem CID14132537
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C17H21NO7/c1-17(2,3)25-16(23)18-12(15(21)22)9-14(20)24-10-13(19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1
InChIKeyNAUJONNMGHRMOO-LBPRGKRZSA-N
XLogP1.78
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
phenacyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14308414
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
cyanomethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 164875754
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
phenacyl (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 10253840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid (CID 14132537) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid?
The InChIKey is NAUJONNMGHRMOO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21NO7/c1-17(2,3)25-16(23)18-12(15(21)22)9-14(20)24-10-13(19)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,18,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid has a molecular weight of 351.36 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenacyloxybutanoic acid is sourced from PubChem (CID 14132537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).