2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

C19H33N5O8S — CID 22657048

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

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (PubChem CID 22657048) has the molecular formula C19H33N5O8S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
PubChem CID22657048
Molecular FormulaC19H33N5O8S
Molecular Weight491.57 g/mol
Exact Mass491.20
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C19H33N5O8S/c1-4-9(2)15(18(30)23-12(19(31)32)8-14(26)27)24-17(29)11(5-6-33-3)22-16(28)10(20)7-13(21)25/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32)
InChIKeyYPFNJRHYMBJBDB-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

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22655862
5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654265
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 22657061
3-amino-4-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247894
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965
(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 71419110
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 22655911
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22656909
4-amino-5-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263841
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22657187
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 19998103
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18244335

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid (CID 22657048) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
The InChIKey is YPFNJRHYMBJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O8S/c1-4-9(2)15(18(30)23-12(19(31)32)8-14(26)27)24-17(29)11(5-6-33-3)22-16(28)10(20)7-13(21)25/h9-12,15H,4-8,20H2,1-3H3,(H2,21,25)(H,22,28)(H,23,30)(H,24,29)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic 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-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid is sourced from PubChem (CID 22657048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).