2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid

C31H42N4O8 — CID 21148026

IUPAC2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H42N4O8/c1-30(2,3)42-28(40)34-22(17-20-13-9-7-10-14-20)25(36)32-19-24(27(38)39)33-26(37)23(18-21-15-11-8-12-16-21)35-29(41)43-31(4,5)6/h7-16,22-24H,17-19H2,1-6H3,(H,32,36)(H,33,37)(H,34,40)(H,35,41)(H,38,39)
InChIKeyXOOGVXSKTCJQSQ-UHFFFAOYSA-N
MW598.70 g/mol
LogP2.94
Rot. Bonds12

About 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid

2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 21148026) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
PubChem CID21148026
Molecular FormulaC31H42N4O8
Molecular Weight598.70 g/mol
Exact Mass598.30
IUPAC Name2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H42N4O8/c1-30(2,3)42-28(40)34-22(17-20-13-9-7-10-14-20)25(36)32-19-24(27(38)39)33-26(37)23(18-21-15-11-8-12-16-21)35-29(41)43-31(4,5)6/h7-16,22-24H,17-19H2,1-6H3,(H,32,36)(H,33,37)(H,34,40)(H,35,41)(H,38,39)
InChIKeyXOOGVXSKTCJQSQ-UHFFFAOYSA-N
XLogP2.94
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
(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
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
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
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid (CID 21148026) is 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is XOOGVXSKTCJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O8/c1-30(2,3)42-28(40)34-22(17-20-13-9-7-10-14-20)25(36)32-19-24(27(38)39)33-26(37)23(18-21-15-11-8-12-16-21)35-29(41)43-31(4,5)6/h7-16,22-24H,17-19H2,1-6H3,(H,32,36)(H,33,37)(H,34,40)(H,35,41)(H,38,39).
What are the key properties of 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid?
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 598.70 g/mol, XLogP of 2.94, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 21148026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).