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

C14H25N3O6S — CID 145456886

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-13(21)9(6-10(18)19)16-12(20)8(15)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyFVKRQMQQFGBXHV-QXEWZRGKSA-N
MW363.44 g/mol
LogP-0.75
Rot. Bonds11

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (PubChem CID 145456886) has the molecular formula C14H25N3O6S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
PubChem CID145456886
Molecular FormulaC14H25N3O6S
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-13(21)9(6-10(18)19)16-12(20)8(15)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyFVKRQMQQFGBXHV-QXEWZRGKSA-N
XLogP-0.75
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

Leucylmethionine
CID 118276
Isoleucylmethionine
CID 17863274
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
N-Succinyl Methionine
CID 448581
Methionylasparagine
CID 333467
Valyl-Methionine
CID 6993039
Alitame anhydrous
CID 13362146
N-Acetyl-L-Alpha-Aspartyl-L-Methionine
CID 53377507
3-(2-tert-Butoxycarbonylamino-4-methylsulfanyl-butyrylamino)-succinamic acid
CID 13503154
Trimethionine
CID 3082062
Val-Met
CID 292427
Met-Leu
CID 3425788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid (CID 145456886) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FVKRQMQQFGBXHV-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-13(21)9(6-10(18)19)16-12(20)8(15)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of -0.75, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145456886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).