2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

C17H32N4O6S — CID 18297948

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NCC(=O)NC(CCSC)C(=O)O)C(C)O
InChIInChI=1S/C17H32N4O6S/c1-5-9(2)13(18)15(24)21-14(10(3)22)16(25)19-8-12(23)20-11(17(26)27)6-7-28-4/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyFJTQCERFURVXDE-UHFFFAOYSA-N
MW420.53 g/mol
LogP-1.34
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18297948) has the molecular formula C17H32N4O6S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18297948
Molecular FormulaC17H32N4O6S
Molecular Weight420.53 g/mol
Exact Mass420.20
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)C(N)C(=O)NC(C(=O)NCC(=O)NC(CCSC)C(=O)O)C(C)O
InChIInChI=1S/C17H32N4O6S/c1-5-9(2)13(18)15(24)21-14(10(3)22)16(25)19-8-12(23)20-11(17(26)27)6-7-28-4/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyFJTQCERFURVXDE-UHFFFAOYSA-N
XLogP-1.34
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 19940609
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18500755
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18236306
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpent-4-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530565
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18300884
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18298052
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19940649
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18297937
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18296529
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18221970
2-[[2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 71337575

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 18297948) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NCC(=O)NC(CCSC)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is FJTQCERFURVXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O6S/c1-5-9(2)13(18)15(24)21-14(10(3)22)16(25)19-8-12(23)20-11(17(26)27)6-7-28-4/h9-11,13-14,22H,5-8,18H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 420.53 g/mol, XLogP of -1.34, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18297948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).