4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid

C27H33N3O6 — CID 102017188

IUPAC4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33N3O6/c1-17(2)15-21(30-26(35)36-27(3,4)5)24(32)29-22(16-18-9-7-6-8-10-18)23(31)28-20-13-11-19(12-14-20)25(33)34/h6-14,16-17,21H,15H2,1-5H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/b22-16+/t21-/m0/s1
InChIKeyBBQKASYJPYZSRU-IFRHDIGASA-N
MW495.58 g/mol
LogP4.42
Rot. Bonds9

About 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid

4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid (PubChem CID 102017188) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
PubChem CID102017188
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H33N3O6/c1-17(2)15-21(30-26(35)36-27(3,4)5)24(32)29-22(16-18-9-7-6-8-10-18)23(31)28-20-13-11-19(12-14-20)25(33)34/h6-14,16-17,21H,15H2,1-5H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/b22-16+/t21-/m0/s1
InChIKeyBBQKASYJPYZSRU-IFRHDIGASA-N
XLogP4.42
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoyl]amino]benzoic acid
CID 175509776
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
methyl (2S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylprop-2-enoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 134826483
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
CID 14303212
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid (CID 102017188) is 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
The InChIKey is BBQKASYJPYZSRU-IFRHDIGASA-N. The full InChI is InChI=1S/C27H33N3O6/c1-17(2)15-21(30-26(35)36-27(3,4)5)24(32)29-22(16-18-9-7-6-8-10-18)23(31)28-20-13-11-19(12-14-20)25(33)34/h6-14,16-17,21H,15H2,1-5H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/b22-16+/t21-/m0/s1.
What are the key properties of 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid?
4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid has a molecular weight of 495.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 102017188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).