2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

C16H29N5O7S — CID 18233630

IUPAC2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H29N5O7S/c1-7(17)13(24)20-10(6-11(18)23)15(26)19-9(4-5-29-3)14(25)21-12(8(2)22)16(27)28/h7-10,12,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyYUXJJLPZWJNJIL-UHFFFAOYSA-N
MW435.50 g/mol
LogP-3.12
Rot. Bonds13

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18233630) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18233630
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCSCCC(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C16H29N5O7S/c1-7(17)13(24)20-10(6-11(18)23)15(26)19-9(4-5-29-3)14(25)21-12(8(2)22)16(27)28/h7-10,12,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28)
InChIKeyYUXJJLPZWJNJIL-UHFFFAOYSA-N
XLogP-3.12
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 5-3.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18237674
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18255539
4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18234016
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 22652333
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237534
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 22653931
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18311895
4-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
CID 22657187
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 22656924
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 19999977
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 22657061
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658711

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18233630) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(C)N)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is YUXJJLPZWJNJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-7(17)13(24)20-10(6-11(18)23)15(26)19-9(4-5-29-3)14(25)21-12(8(2)22)16(27)28/h7-10,12,22H,4-6,17H2,1-3H3,(H2,18,23)(H,19,26)(H,20,24)(H,21,25)(H,27,28).
What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 435.50 g/mol, XLogP of -3.12, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18233630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).