2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C19H33N5O8S — CID 22653525

IUPAC2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C19H33N5O8S/c1-9(2)6-13(19(31)32)24-17(29)11(4-5-33-3)22-18(30)12(8-15(26)27)23-16(28)10(20)7-14(21)25/h9-13H,4-8,20H2,1-3H3,(H2,21,25)(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32)
InChIKeyQBNBQQDXQOPRDA-UHFFFAOYSA-N
MW491.57 g/mol
LogP-2.00
Rot. Bonds16

About 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 22653525) has the molecular formula C19H33N5O8S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID22653525
Molecular FormulaC19H33N5O8S
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C19H33N5O8S/c1-9(2)6-13(19(31)32)24-17(29)11(4-5-33-3)22-18(30)12(8-15(26)27)23-16(28)10(20)7-14(21)25/h9-13H,4-8,20H2,1-3H3,(H2,21,25)(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32)
InChIKeyQBNBQQDXQOPRDA-UHFFFAOYSA-N
XLogP-2.00
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 5-2.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22656935
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18247553
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22657075
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22656182
2-[[2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18478215
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 22703884
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22656909
(3S)-4-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 145454056
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18249149
3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22703715

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 22653525) is 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is QBNBQQDXQOPRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8S/c1-9(2)6-13(19(31)32)24-17(29)11(4-5-33-3)22-18(30)12(8-15(26)27)23-16(28)10(20)7-14(21)25/h9-13H,4-8,20H2,1-3H3,(H2,21,25)(H,22,30)(H,23,28)(H,24,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 491.57 g/mol, XLogP of -2.00, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22653525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).