2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid

C12H24N2O4S — CID 72680756

IUPAC2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid
SMILESCC(CCSCCC(N)C(=O)O)CCC(N)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-8(2-3-9(13)11(15)16)4-6-19-7-5-10(14)12(17)18/h8-10H,2-7,13-14H2,1H3,(H,15,16)(H,17,18)
InChIKeyDIYYUYXXASDSMO-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.74
Rot. Bonds11

About 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid

2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid (PubChem CID 72680756) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid.

Molecular Properties

Compound Name2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid
PubChem CID72680756
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid
SMILESCC(CCSCCC(N)C(=O)O)CCC(N)C(=O)O
InChIInChI=1S/C12H24N2O4S/c1-8(2-3-9(13)11(15)16)4-6-19-7-5-10(14)12(17)18/h8-10H,2-7,13-14H2,1H3,(H,15,16)(H,17,18)
InChIKeyDIYYUYXXASDSMO-UHFFFAOYSA-N
XLogP0.74
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

L-Lysine, compd. with S-(carboxymethyl)-L-cysteine (1:1)
CID 6452154
Trihomomethionine
CID 22266650
Hexahomomethionine
CID 25010766
Pentahomomethionine
CID 25010767
(2R)-2-amino-8-methylsulfanyloctanoic acid
CID 44237249
(2R)-2-amino-9-methylsulfanylnonanoic acid
CID 126970643
2-amino-7-[(3S)-3-amino-3-carboxypropyl]sulfanyl-5-methylheptanoic acid
CID 60199955
Einecs 279-164-2
CID 157297
Elastocell
CID 53395137
Carbocysteine lysine monohydrate
CID 71587532
2-amino-7-[(3S)-3-amino-3-carboxypropyl]sulfanyl-5,5-dimethylheptanoic acid
CID 60200112
2-(Acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid?
The IUPAC name of 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid (CID 72680756) is 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid.
What is the SMILES notation for 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid?
The canonical SMILES for 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid is CC(CCSCCC(N)C(=O)O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid?
The InChIKey is DIYYUYXXASDSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-8(2-3-9(13)11(15)16)4-6-19-7-5-10(14)12(17)18/h8-10H,2-7,13-14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid?
2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.74, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid is sourced from PubChem (CID 72680756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).