2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid

C24H35N3O7 — CID 57136439

IUPAC2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H35N3O7/c1-16(2)14-18(25-22(31)34-24(3,4)5)20(28)26-12-9-13-27(26)23(32)33-19(21(29)30)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,25,31)(H,29,30)/t18-,19?/m0/s1
InChIKeyTUUSPAZWORPMKB-OYKVQYDMSA-N
MW477.56 g/mol
LogP3.21
Rot. Bonds8

About 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid

2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid (PubChem CID 57136439) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
PubChem CID57136439
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H35N3O7/c1-16(2)14-18(25-22(31)34-24(3,4)5)20(28)26-12-9-13-27(26)23(32)33-19(21(29)30)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,25,31)(H,29,30)/t18-,19?/m0/s1
InChIKeyTUUSPAZWORPMKB-OYKVQYDMSA-N
XLogP3.21
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
(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
2-[2-(3-methyl-2-oxobutanoyl)pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 19753824
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
(2S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxypropanoic acid
CID 122671557
2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]oxy-3-phenylpropanoic acid
CID 18951366
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
[(1R)-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-phenylethyl] acetate
CID 11813153
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The IUPAC name of 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid (CID 57136439) is 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN1C(=O)OC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
The InChIKey is TUUSPAZWORPMKB-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-16(2)14-18(25-22(31)34-24(3,4)5)20(28)26-12-9-13-27(26)23(32)33-19(21(29)30)15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,25,31)(H,29,30)/t18-,19?/m0/s1.
What are the key properties of 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid?
2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid has a molecular weight of 477.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrazolidine-1-carbonyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 57136439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).