(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid

C29H44N4O9 — CID 90122791

IUPAC(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
SMILESC[C@H](COCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O9/c1-20(25(27(37)38)31(6)26(36)21(2)30-16-24(35)42-29(3,4)5)17-40-19-23(34)32-12-14-33(15-13-32)28(39)41-18-22-10-8-7-9-11-22/h7-11,20-21,25,30H,12-19H2,1-6H3,(H,37,38)/t20-,21-,25+/m1/s1
InChIKeyRITXBCBZNWFSEC-OTPAQWSUSA-N
MW592.69 g/mol
LogP1.35
Rot. Bonds13

About (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid

(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid (PubChem CID 90122791) has the molecular formula C29H44N4O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
PubChem CID90122791
Molecular FormulaC29H44N4O9
Molecular Weight592.69 g/mol
Exact Mass592.31
IUPAC Name(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
SMILESC[C@H](COCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)NCC(=O)OC(C)(C)C
InChIInChI=1S/C29H44N4O9/c1-20(25(27(37)38)31(6)26(36)21(2)30-16-24(35)42-29(3,4)5)17-40-19-23(34)32-12-14-33(15-13-32)28(39)41-18-22-10-8-7-9-11-22/h7-11,20-21,25,30H,12-19H2,1-6H3,(H,37,38)/t20-,21-,25+/m1/s1
InChIKeyRITXBCBZNWFSEC-OTPAQWSUSA-N
XLogP1.35
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid
CID 90122794
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
CID 169158850
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
benzyl 4-[2-hydroxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]piperidine-1-carboxylate
CID 22989458
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid (CID 90122791) is (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid is C[C@H](COCC(=O)N1CCN(C(=O)OCc2ccccc2)CC1)[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)NCC(=O)OC(C)(C)C.
What is the InChIKey of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?
The InChIKey is RITXBCBZNWFSEC-OTPAQWSUSA-N. The full InChI is InChI=1S/C29H44N4O9/c1-20(25(27(37)38)31(6)26(36)21(2)30-16-24(35)42-29(3,4)5)17-40-19-23(34)32-12-14-33(15-13-32)28(39)41-18-22-10-8-7-9-11-22/h7-11,20-21,25,30H,12-19H2,1-6H3,(H,37,38)/t20-,21-,25+/m1/s1.
What are the key properties of (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid?
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid has a molecular weight of 592.69 g/mol, XLogP of 1.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[methyl-[(2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]-4-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]butanoic acid is sourced from PubChem (CID 90122791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).