(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid

C17H23NO6 — CID 122671557

IUPAC(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
SMILESC[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H23NO6/c1-11(14(19)20)23-15(21)13(10-12-8-6-5-7-9-12)18-16(22)24-17(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,18,22)(H,19,20)/t11-,13-/m0/s1
InChIKeyTVYKOACCDSPVHU-AAEUAGOBSA-N
MW337.37 g/mol
LogP2.14
Rot. Bonds6

About (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid (PubChem CID 122671557) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
PubChem CID122671557
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
SMILESC[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H23NO6/c1-11(14(19)20)23-15(21)13(10-12-8-6-5-7-9-12)18-16(22)24-17(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,18,22)(H,19,20)/t11-,13-/m0/s1
InChIKeyTVYKOACCDSPVHU-AAEUAGOBSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid with MolForge

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Related Compounds

tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid (CID 122671557) is (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid is C[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid?
The InChIKey is TVYKOACCDSPVHU-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H23NO6/c1-11(14(19)20)23-15(21)13(10-12-8-6-5-7-9-12)18-16(22)24-17(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,18,22)(H,19,20)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid?
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 122671557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).