2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C30H38N4O6 — CID 70542474

IUPAC2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)Cc1ccccc1)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C30H38N4O6/c1-18(2)25(32)27(36)34(26(35)22(31)15-19-11-7-6-8-12-19)24(28(37)38)16-20-17-33(29(39)40-30(3,4)5)23-14-10-9-13-21(20)23/h6-14,17-18,22,24-25H,15-16,31-32H2,1-5H3,(H,37,38)
InChIKeyIIZLLKWXJZRRER-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.33
Rot. Bonds9

About 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 70542474) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
PubChem CID70542474
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)Cc1ccccc1)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIInChI=1S/C30H38N4O6/c1-18(2)25(32)27(36)34(26(35)22(31)15-19-11-7-6-8-12-19)24(28(37)38)16-20-17-33(29(39)40-30(3,4)5)23-14-10-9-13-21(20)23/h6-14,17-18,22,24-25H,15-16,31-32H2,1-5H3,(H,37,38)
InChIKeyIIZLLKWXJZRRER-UHFFFAOYSA-N
XLogP3.33
TPSA157.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-amino-3-methylbutanoyl)-(2-amino-4-methylsulfanylbutanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 70541814
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid
CID 175356954
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The IUPAC name of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 70542474) is 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The canonical SMILES for 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is CC(C)C(N)C(=O)N(C(=O)C(N)Cc1ccccc1)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
The InChIKey is IIZLLKWXJZRRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-18(2)25(32)27(36)34(26(35)22(31)15-19-11-7-6-8-12-19)24(28(37)38)16-20-17-33(29(39)40-30(3,4)5)23-14-10-9-13-21(20)23/h6-14,17-18,22,24-25H,15-16,31-32H2,1-5H3,(H,37,38).
What are the key properties of 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?
2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 550.66 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 70542474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).