2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid

C13H26N2O5S2 — CID 58607722

IUPAC2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid
SMILESCCC(O)CNC(CCSSC(C)CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H26N2O5S2/c1-3-9(16)7-15-11(13(19)20)4-5-21-22-8(2)6-10(14)12(17)18/h8-11,15-16H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNFUPRZZSEAZWFL-UHFFFAOYSA-N
MW354.49 g/mol
LogP0.76
Rot. Bonds13

About 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid

2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid (PubChem CID 58607722) has the molecular formula C13H26N2O5S2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid
PubChem CID58607722
Molecular FormulaC13H26N2O5S2
Molecular Weight354.49 g/mol
Exact Mass354.13
IUPAC Name2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid
SMILESCCC(O)CNC(CCSSC(C)CC(N)C(=O)O)C(=O)O
InChIInChI=1S/C13H26N2O5S2/c1-3-9(16)7-15-11(13(19)20)4-5-21-22-8(2)6-10(14)12(17)18/h8-11,15-16H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNFUPRZZSEAZWFL-UHFFFAOYSA-N
XLogP0.76
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]butanoic acid
CID 21026805
2-amino-3-[[2-carboxy-2-(2-hydroxybutylamino)ethyl]disulfanyl]propanoic acid
CID 21026801
2-amino-3-[[2-carboxy-2-[[2-hydroxy-3-[4-(2-hydroxybutoxy)butoxy]propyl]amino]ethyl]disulfanyl]propanoic acid
CID 21026800
(2S)-2-amino-4-[[(1S)-1-carboxy-3-[[(1S)-1-carboxypropyl]amino]propyl]amino]butanoic acid
CID 87413291
2-amino-4-[(1-amino-1-carboxypentan-3-yl)disulfanyl]hexanoic acid
CID 175487973
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
CID 57060848
(2S)-2-amino-N-(2-hydroxybutyl)propanamide
CID 104866791
2-amino-4-hydroxypentanoic acid
CID 14021586
2-amino-3-(1-hydroxyethylamino)propanoic acid
CID 130791522
(2S)-2-(2-methylpropylamino)butanoic acid
CID 149001158
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 61159666

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid?
The IUPAC name of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid (CID 58607722) is 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid.
What is the SMILES notation for 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid?
The canonical SMILES for 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid is CCC(O)CNC(CCSSC(C)CC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid?
The InChIKey is NFUPRZZSEAZWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S2/c1-3-9(16)7-15-11(13(19)20)4-5-21-22-8(2)6-10(14)12(17)18/h8-11,15-16H,3-7,14H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid?
2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid has a molecular weight of 354.49 g/mol, XLogP of 0.76, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-carboxy-3-(2-hydroxybutylamino)propyl]disulfanyl]pentanoic acid is sourced from PubChem (CID 58607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).