(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide

C26H35N4O6- — CID 131718981

IUPAC(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.[NH-]N1CCOCC1
InChIInChI=1S/C22H26N2O5.C4H9N2O/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16;5-6-1-3-7-4-2-6/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27);5H,1-4H2/q;-1/t18-,19-;/m0./s1
InChIKeyBQXZLUZFYGYSAF-HLRBRJAUSA-N
MW499.59 g/mol
LogP3.04
Rot. Bonds9

About (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide

(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide (PubChem CID 131718981) has the molecular formula C26H35N4O6- and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
PubChem CID131718981
Molecular FormulaC26H35N4O6-
Molecular Weight499.59 g/mol
Exact Mass499.26
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.[NH-]N1CCOCC1
InChIInChI=1S/C22H26N2O5.C4H9N2O/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16;5-6-1-3-7-4-2-6/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27);5H,1-4H2/q;-1/t18-,19-;/m0./s1
InChIKeyBQXZLUZFYGYSAF-HLRBRJAUSA-N
XLogP3.04
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
2-morpholin-4-ylethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10101917
benzyl N-[3-methyl-1-[[(2S)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 89392312
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70524923
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide (CID 131718981) is (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.[NH-]N1CCOCC1.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide?
The InChIKey is BQXZLUZFYGYSAF-HLRBRJAUSA-N. The full InChI is InChI=1S/C22H26N2O5.C4H9N2O/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16;5-6-1-3-7-4-2-6/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27);5H,1-4H2/q;-1/t18-,19-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide?
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide has a molecular weight of 499.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide is sourced from PubChem (CID 131718981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).