2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid

C12H24N2O4S2 — CID 175487973

IUPAC2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid
SMILESCCC(CC(N)C(=O)O)SSC(CC)CC(N)C(=O)O
InChIInChI=1S/C12H24N2O4S2/c1-3-7(5-9(13)11(15)16)19-20-8(4-2)6-10(14)12(17)18/h7-10H,3-6,13-14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAKTFGCBENRTBAD-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.53
Rot. Bonds11

About 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid

2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid (PubChem CID 175487973) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid
PubChem CID175487973
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC Name2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid
SMILESCCC(CC(N)C(=O)O)SSC(CC)CC(N)C(=O)O
InChIInChI=1S/C12H24N2O4S2/c1-3-7(5-9(13)11(15)16)19-20-8(4-2)6-10(14)12(17)18/h7-10H,3-6,13-14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAKTFGCBENRTBAD-UHFFFAOYSA-N
XLogP1.53
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
2-aminobutanoic acid;ethane
CID 90764297
aluminum 2-aminobutanoic acid
CID 19792235
2-aminobutanoic acid;sulfane
CID 162128083
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
(2S,4R)-2-amino-4-ethoxypentanoic acid
CID 87418096
2,4,6-triaminoheptanedioic acid
CID 71362819
2-amino-4-methylpentanoic acid;chromium
CID 88640601
2-amino-4-hydroxypentanoic acid
CID 14021586

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid?
The IUPAC name of 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid (CID 175487973) is 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid.
What is the SMILES notation for 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid?
The canonical SMILES for 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid is CCC(CC(N)C(=O)O)SSC(CC)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid?
The InChIKey is AKTFGCBENRTBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S2/c1-3-7(5-9(13)11(15)16)19-20-8(4-2)6-10(14)12(17)18/h7-10H,3-6,13-14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid?
2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid has a molecular weight of 324.47 g/mol, XLogP of 1.53, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid is sourced from PubChem (CID 175487973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).