(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid

C16H32N2O4S2 — CID 87470743

IUPAC(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
SMILESCCCCCNC(CSSC[C@H](NCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H32N2O4S2/c1-3-5-7-9-17-13(15(19)20)11-23-24-12-14(16(21)22)18-10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1
InChIKeyKGEUGUMMZALBMP-LSLKUGRBSA-N
MW380.58 g/mol
LogP2.83
Rot. Bonds17

About (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid

(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid (PubChem CID 87470743) has the molecular formula C16H32N2O4S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
PubChem CID87470743
Molecular FormulaC16H32N2O4S2
Molecular Weight380.58 g/mol
Exact Mass380.18
IUPAC Name(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid
SMILESCCCCCNC(CSSC[C@H](NCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H32N2O4S2/c1-3-5-7-9-17-13(15(19)20)11-23-24-12-14(16(21)22)18-10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1
InChIKeyKGEUGUMMZALBMP-LSLKUGRBSA-N
XLogP2.83
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 52.83
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'}

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Related Compounds

2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
2-(decylamino)butanedioic acid
CID 11162902
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid?
The IUPAC name of (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid (CID 87470743) is (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid is CCCCCNC(CSSC[C@H](NCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid?
The InChIKey is KGEUGUMMZALBMP-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H32N2O4S2/c1-3-5-7-9-17-13(15(19)20)11-23-24-12-14(16(21)22)18-10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1.
What are the key properties of (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid?
(2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid has a molecular weight of 380.58 g/mol, XLogP of 2.83, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[2-carboxy-2-(pentylamino)ethyl]disulfanyl]-2-(pentylamino)propanoic acid is sourced from PubChem (CID 87470743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).