(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C14H25N5O6S — CID 145455150

IUPAC(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-26-5-4-8(18-12(22)7(15)2-3-10(16)20)13(23)19-9(14(24)25)6-11(17)21/h7-9H,2-6,15H2,1H3,(H2,16,20)(H2,17,21)(H,18,22)(H,19,23)(H,24,25)/t7-,8-,9-/m0/s1
InChIKeyMSHXWFKYXJTLEZ-CIUDSAMLSA-N
MW391.45 g/mol
LogP-2.74
Rot. Bonds13

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 145455150) has the molecular formula C14H25N5O6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID145455150
Molecular FormulaC14H25N5O6S
Molecular Weight391.45 g/mol
Exact Mass391.15
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O6S/c1-26-5-4-8(18-12(22)7(15)2-3-10(16)20)13(23)19-9(14(24)25)6-11(17)21/h7-9H,2-6,15H2,1H3,(H2,16,20)(H2,17,21)(H,18,22)(H,19,23)(H,24,25)/t7-,8-,9-/m0/s1
InChIKeyMSHXWFKYXJTLEZ-CIUDSAMLSA-N
XLogP-2.74
TPSA207.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[5-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18265077
2-[[4-amino-2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22701420
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 145455151
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18481757
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18480997
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263504
6-amino-2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 18477816
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18477815
5-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22656912
2-[[5-amino-2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22654605
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 145456924
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18312081

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 145455150) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is MSHXWFKYXJTLEZ-CIUDSAMLSA-N. The full InChI is InChI=1S/C14H25N5O6S/c1-26-5-4-8(18-12(22)7(15)2-3-10(16)20)13(23)19-9(14(24)25)6-11(17)21/h7-9H,2-6,15H2,1H3,(H2,16,20)(H2,17,21)(H,18,22)(H,19,23)(H,24,25)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 391.45 g/mol, XLogP of -2.74, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145455150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).