2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C18H34N4O5S — CID 19997508

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C18H34N4O5S/c1-6-11(4)15(22-16(25)12(19)7-8-28-5)18(27)21-14(10(2)3)17(26)20-9-13(23)24/h10-12,14-15H,6-9,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)
InChIKeyRVRCHMXKXYVXJE-UHFFFAOYSA-N
MW418.56 g/mol
LogP-0.06
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 19997508) has the molecular formula C18H34N4O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID19997508
Molecular FormulaC18H34N4O5S
Molecular Weight418.56 g/mol
Exact Mass418.22
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C18H34N4O5S/c1-6-11(4)15(22-16(25)12(19)7-8-28-5)18(27)21-14(10(2)3)17(26)20-9-13(23)24/h10-12,14-15H,6-9,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)
InChIKeyRVRCHMXKXYVXJE-UHFFFAOYSA-N
XLogP-0.06
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18222856
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18312424
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18222868
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19997281
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18312624
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 19997460
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19998708
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 61158846
(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 39260809
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18244479

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 19997508) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is RVRCHMXKXYVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5S/c1-6-11(4)15(22-16(25)12(19)7-8-28-5)18(27)21-14(10(2)3)17(26)20-9-13(23)24/h10-12,14-15H,6-9,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 418.56 g/mol, XLogP of -0.06, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 19997508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).