(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid

C19H26N2O6 — CID 10643364

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-5-11-21(18(25)26-13-14-9-7-6-8-10-14)12-15(16(22)23)20-17(24)27-19(2,3)4/h5-10,15H,1,11-13H2,2-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyFUCPGSKJDFRXRA-HNNXBMFYSA-N
MW378.43 g/mol
LogP2.79
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid (PubChem CID 10643364) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
PubChem CID10643364
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-5-11-21(18(25)26-13-14-9-7-6-8-10-14)12-15(16(22)23)20-17(24)27-19(2,3)4/h5-10,15H,1,11-13H2,2-4H3,(H,20,24)(H,22,23)/t15-/m0/s1
InChIKeyFUCPGSKJDFRXRA-HNNXBMFYSA-N
XLogP2.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-oxo-2-prop-2-enoxyethyl)-phenylmethoxycarbonylamino]propanoate
CID 10323385
(2S)-2-(phenylmethoxycarbonylamino)-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22854233
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 58903925
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
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-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid (CID 10643364) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid is C=CCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is FUCPGSKJDFRXRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-5-11-21(18(25)26-13-14-9-7-6-8-10-14)12-15(16(22)23)20-17(24)27-19(2,3)4/h5-10,15H,1,11-13H2,2-4H3,(H,20,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 10643364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).