(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid

C16H28F3N3O6S — CID 22805334

IUPAC(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(CCCN)C(=O)N[C@@H](CCCCN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3O4S.C2HF3O2/c1-10(18)22-9-11(5-4-8-16)13(19)17-12(14(20)21)6-2-3-7-15;3-2(4,5)1(6)7/h11-12H,2-9,15-16H2,1H3,(H,17,19)(H,20,21);(H,6,7)/t11?,12-;/m0./s1
InChIKeyHUMQWSNMTPMFBE-MMFRDWCLSA-N
MW447.48 g/mol
LogP0.95
Rot. Bonds12

About (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22805334) has the molecular formula C16H28F3N3O6S and a molecular weight of 447.48 g/mol. Its IUPAC name is (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22805334
Molecular FormulaC16H28F3N3O6S
Molecular Weight447.48 g/mol
Exact Mass447.17
IUPAC Name(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)SCC(CCCN)C(=O)N[C@@H](CCCCN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3O4S.C2HF3O2/c1-10(18)22-9-11(5-4-8-16)13(19)17-12(14(20)21)6-2-3-7-15;3-2(4,5)1(6)7/h11-12H,2-9,15-16H2,1H3,(H,17,19)(H,20,21);(H,6,7)/t11?,12-;/m0./s1
InChIKeyHUMQWSNMTPMFBE-MMFRDWCLSA-N
XLogP0.95
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 54253759
(2S)-6-amino-2-[[(2S)-5-amino-2-(nitrososulfanylmethyl)pentanoyl]amino]hexanoic acid
CID 57142159
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid
CID 175700271
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
CID 174851283
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 135397152
lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
5-amino-2-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
S-[(2R)-2-amino-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl] ethanethioate
CID 126761951

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid (CID 22805334) is (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid is CC(=O)SCC(CCCN)C(=O)N[C@@H](CCCCN)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HUMQWSNMTPMFBE-MMFRDWCLSA-N. The full InChI is InChI=1S/C14H27N3O4S.C2HF3O2/c1-10(18)22-9-11(5-4-8-16)13(19)17-12(14(20)21)6-2-3-7-15;3-2(4,5)1(6)7/h11-12H,2-9,15-16H2,1H3,(H,17,19)(H,20,21);(H,6,7)/t11?,12-;/m0./s1.
What are the key properties of (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 447.48 g/mol, XLogP of 0.95, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(acetylsulfanylmethyl)-5-aminopentanoyl]amino]-6-aminohexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22805334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).