(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid

C14H28N2O4S2 — CID 10428114

IUPAC(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
SMILESCC(CC[C@H](N)CSSC[C@@H](N)CCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H28N2O4S2/c1-9(13(17)18)3-5-11(15)7-21-22-8-12(16)6-4-10(2)14(19)20/h9-12H,3-8,15-16H2,1-2H3,(H,17,18)(H,19,20)/t9?,10?,11-,12-/m0/s1
InChIKeyZEZBYWINEVMAFH-QQFIATSDSA-N
MW352.52 g/mol
LogP2.02
Rot. Bonds13

About (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid

(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid (PubChem CID 10428114) has the molecular formula C14H28N2O4S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
PubChem CID10428114
Molecular FormulaC14H28N2O4S2
Molecular Weight352.52 g/mol
Exact Mass352.15
IUPAC Name(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
SMILESCC(CC[C@H](N)CSSC[C@@H](N)CCC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H28N2O4S2/c1-9(13(17)18)3-5-11(15)7-21-22-8-12(16)6-4-10(2)14(19)20/h9-12H,3-8,15-16H2,1-2H3,(H,17,18)(H,19,20)/t9?,10?,11-,12-/m0/s1
InChIKeyZEZBYWINEVMAFH-QQFIATSDSA-N
XLogP2.02
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid
CID 89028800
4-amino-2-methylbutanoic acid
CID 3759025
6-hydroxy-2,5-dimethylhept-6-enoic acid
CID 88859921
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid
CID 175609780
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
5-hydroxy-2-methylhexanoic acid
CID 19873756
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
CID 165172984
5-[[3-[(2-amino-3-oxobutyl)disulfanyl]-1-chloro-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid
CID 130453319
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid?
The IUPAC name of (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid (CID 10428114) is (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid.
What is the SMILES notation for (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid?
The canonical SMILES for (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid is CC(CC[C@H](N)CSSC[C@@H](N)CCC(C)C(=O)O)C(=O)O.
What is the InChIKey of (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid?
The InChIKey is ZEZBYWINEVMAFH-QQFIATSDSA-N. The full InChI is InChI=1S/C14H28N2O4S2/c1-9(13(17)18)3-5-11(15)7-21-22-8-12(16)6-4-10(2)14(19)20/h9-12H,3-8,15-16H2,1-2H3,(H,17,18)(H,19,20)/t9?,10?,11-,12-/m0/s1.
What are the key properties of (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid?
(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid has a molecular weight of 352.52 g/mol, XLogP of 2.02, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid is sourced from PubChem (CID 10428114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).