(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C24H44N6O7S — CID 15942698

IUPAC(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C24H44N6O7S/c1-12(2)18(29-21(33)15(25)8-9-38-7)22(34)27-10-16(31)26-11-17(32)28-19(13(3)4)23(35)30-20(14(5)6)24(36)37/h12-15,18-20H,8-11,25H2,1-7H3,(H,26,31)(H,27,34)(H,28,32)(H,29,33)(H,30,35)(H,36,37)/t15-,18-,19-,20-/m0/s1
InChIKeyZAUORDUUZSUGHL-KNTRFNDTSA-N
MW560.72 g/mol
LogP-1.19
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 15942698) has the molecular formula C24H44N6O7S and a molecular weight of 560.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID15942698
Molecular FormulaC24H44N6O7S
Molecular Weight560.72 g/mol
Exact Mass560.30
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C24H44N6O7S/c1-12(2)18(29-21(33)15(25)8-9-38-7)22(34)27-10-16(31)26-11-17(32)28-19(13(3)4)23(35)30-20(14(5)6)24(36)37/h12-15,18-20H,8-11,25H2,1-7H3,(H,26,31)(H,27,34)(H,28,32)(H,29,33)(H,30,35)(H,36,37)/t15-,18-,19-,20-/m0/s1
InChIKeyZAUORDUUZSUGHL-KNTRFNDTSA-N
XLogP-1.19
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 5-1.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

Methionylmethionine
CID 104294
Glycylmethionine, DL-
CID 96757
Lys-Met-Lys
CID 444441
Leucylmethionine
CID 118276
Methionylalanine
CID 14878381
Isoleucylmethionine
CID 17863274
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Glycyl-L-methionine
CID 151282
L-Methionyl-L-alanine
CID 7009581
AKK(thioAc)LM21
CID 44572818
N-formylmethionylalanine
CID 4363
(S)-2-{(S)-2-[(S)-2-((R)-2-Amino-3-mercapto-propylamino)-3-methyl-butyrylamino]-3-methyl-pentanoylamino}-4-methylsulfanyl-butyric acid
CID 22846541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 15942698) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZAUORDUUZSUGHL-KNTRFNDTSA-N. The full InChI is InChI=1S/C24H44N6O7S/c1-12(2)18(29-21(33)15(25)8-9-38-7)22(34)27-10-16(31)26-11-17(32)28-19(13(3)4)23(35)30-20(14(5)6)24(36)37/h12-15,18-20H,8-11,25H2,1-7H3,(H,26,31)(H,27,34)(H,28,32)(H,29,33)(H,30,35)(H,36,37)/t15-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 560.72 g/mol, XLogP of -1.19, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 15942698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).