6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid

C24H35N3O7 — CID 77431672

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
SMILESC=CCOC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H35N3O7/c1-5-15-33-23(32)27-19(16-17-11-7-6-8-12-17)20(28)26-18(21(29)30)13-9-10-14-25-22(31)34-24(2,3)4/h5-8,11-12,18-19H,1,9-10,13-16H2,2-4H3,(H,25,31)(H,26,28)(H,27,32)(H,29,30)
InChIKeyQBUFZPRTXUOOTA-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.77
Rot. Bonds13

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid (PubChem CID 77431672) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
PubChem CID77431672
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
SMILESC=CCOC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C24H35N3O7/c1-5-15-33-23(32)27-19(16-17-11-7-6-8-12-17)20(28)26-18(21(29)30)13-9-10-14-25-22(31)34-24(2,3)4/h5-8,11-12,18-19H,1,9-10,13-16H2,2-4H3,(H,25,31)(H,26,28)(H,27,32)(H,29,30)
InChIKeyQBUFZPRTXUOOTA-UHFFFAOYSA-N
XLogP2.77
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175845355
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 159407261
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropanoyl]amino]-5-(prop-2-enoxycarbonylamino)pentanoic acid
CID 145450687
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171639994
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxo-5-(tritylamino)pentanoyl]amino]hexanoic acid
CID 174936293
2-[[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 166789897
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid (CID 77431672) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid is C=CCOC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid?
The InChIKey is QBUFZPRTXUOOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-5-15-33-23(32)27-19(16-17-11-7-6-8-12-17)20(28)26-18(21(29)30)13-9-10-14-25-22(31)34-24(2,3)4/h5-8,11-12,18-19H,1,9-10,13-16H2,2-4H3,(H,25,31)(H,26,28)(H,27,32)(H,29,30).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid?
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid has a molecular weight of 477.56 g/mol, XLogP of 2.77, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 77431672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).