2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid

C17H23NO6 — CID 14629036

IUPAC2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H23NO6/c1-11(18-16(22)24-17(2,3)4)15(21)23-10-13-7-5-12(6-8-13)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,18,22)(H,19,20)/t11-/m0/s1
InChIKeyJZKGAZVMCBSPCK-NSHDSACASA-N
MW337.37 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid

2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid (PubChem CID 14629036) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
PubChem CID14629036
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H23NO6/c1-11(18-16(22)24-17(2,3)4)15(21)23-10-13-7-5-12(6-8-13)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,18,22)(H,19,20)/t11-/m0/s1
InChIKeyJZKGAZVMCBSPCK-NSHDSACASA-N
XLogP2.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxymethyl]phenyl]phenyl]-triphenylphosphanium
CID 58948112
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
2-[4-[[6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]acetic acid
CID 155170267
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propyl]sulfanylpropanoate
CID 11193138

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid (CID 14629036) is 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid?
The InChIKey is JZKGAZVMCBSPCK-NSHDSACASA-N. The full InChI is InChI=1S/C17H23NO6/c1-11(18-16(22)24-17(2,3)4)15(21)23-10-13-7-5-12(6-8-13)9-14(19)20/h5-8,11H,9-10H2,1-4H3,(H,18,22)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid?
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid has a molecular weight of 337.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 14629036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).