2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C17H31N5O6S — CID 18299187

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C17H31N5O6S/c1-9(2)6-10(18)15(26)21-11(4-5-29-3)17(28)22-12(7-13(19)23)16(27)20-8-14(24)25/h9-12H,4-8,18H2,1-3H3,(H2,19,23)(H,20,27)(H,21,26)(H,22,28)(H,24,25)
InChIKeyNQWMXZQKFNRGFU-UHFFFAOYSA-N
MW433.53 g/mol
LogP-1.84
Rot. Bonds14

About 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18299187) has the molecular formula C17H31N5O6S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID18299187
Molecular FormulaC17H31N5O6S
Molecular Weight433.53 g/mol
Exact Mass433.20
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C17H31N5O6S/c1-9(2)6-10(18)15(26)21-11(4-5-29-3)17(28)22-12(7-13(19)23)16(27)20-8-14(24)25/h9-12H,4-8,18H2,1-3H3,(H2,19,23)(H,20,27)(H,21,26)(H,22,28)(H,24,25)
InChIKeyNQWMXZQKFNRGFU-UHFFFAOYSA-N
XLogP-1.84
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 145456357
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22703395
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]propanoylamino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 22652324
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18749934
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22656935
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22653525
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 22703884
2-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 22703250
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22657015
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 18299187) is 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is NQWMXZQKFNRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6S/c1-9(2)6-10(18)15(26)21-11(4-5-29-3)17(28)22-12(7-13(19)23)16(27)20-8-14(24)25/h9-12H,4-8,18H2,1-3H3,(H2,19,23)(H,20,27)(H,21,26)(H,22,28)(H,24,25).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 433.53 g/mol, XLogP of -1.84, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 18299187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).