(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C19H28N4O5S — CID 145456915

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N4O5S/c1-29-10-9-13(20)17(25)22-14(7-8-16(21)24)18(26)23-15(19(27)28)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11,20H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1
InChIKeyGPVLSVCBKUCEBI-KKUMJFAQSA-N
MW424.52 g/mol
LogP-0.37
Rot. Bonds13

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 145456915) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
PubChem CID145456915
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N4O5S/c1-29-10-9-13(20)17(25)22-14(7-8-16(21)24)18(26)23-15(19(27)28)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11,20H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1
InChIKeyGPVLSVCBKUCEBI-KKUMJFAQSA-N
XLogP-0.37
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19998844
5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18222932
4-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 19998840
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482087
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 19998842
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18742035
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18311705
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18482226
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479034
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18481928
2-[[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18312916
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18742168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 145456915) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GPVLSVCBKUCEBI-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-29-10-9-13(20)17(25)22-14(7-8-16(21)24)18(26)23-15(19(27)28)11-12-5-3-2-4-6-12/h2-6,13-15H,7-11,20H2,1H3,(H2,21,24)(H,22,25)(H,23,26)(H,27,28)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 424.52 g/mol, XLogP of -0.37, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 145456915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).