(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid

C29H34N4O3S — CID 71498324

IUPAC(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid
SMILESN/C(=N\CCCC[C@H](N)C(=O)O)NC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N4O3S/c30-25(27(35)36)18-10-11-20-32-28(31)33-26(34)19-21-37-29(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25H,10-11,18-21,30H2,(H,35,36)(H3,31,32,33,34)/t25-/m0/s1
InChIKeyGFGNHDRFJIFWPG-VWLOTQADSA-N
MW518.68 g/mol
LogP4.11
Rot. Bonds13

About (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid

(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid (PubChem CID 71498324) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid
PubChem CID71498324
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid
SMILESN/C(=N\CCCC[C@H](N)C(=O)O)NC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N4O3S/c30-25(27(35)36)18-10-11-20-32-28(31)33-26(34)19-21-37-29(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25H,10-11,18-21,30H2,(H,35,36)(H3,31,32,33,34)/t25-/m0/s1
InChIKeyGFGNHDRFJIFWPG-VWLOTQADSA-N
XLogP4.11
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2R)-2-amino-3-tritylsulfanylpropanoic acid
CID 146572168
(2S)-2-amino-5-[[amino-(9H-fluoren-9-ylmethoxycarbonylamino)methylidene]amino]pentanoic acid
CID 40555331
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
CID 67752238
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
(2S)-2-amino-5-[[amino-(sulfanylamino)methylidene]amino]pentanoic acid
CID 138712746
(2R)-2-amino-5-oxo-5-(tritylamino)pentanoic acid
CID 7408406
(2R)-2-amino-3-[(4-hydroxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 24860496
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid (CID 71498324) is (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid is N/C(=N\CCCC[C@H](N)C(=O)O)NC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid?
The InChIKey is GFGNHDRFJIFWPG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N4O3S/c30-25(27(35)36)18-10-11-20-32-28(31)33-26(34)19-21-37-29(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,25H,10-11,18-21,30H2,(H,35,36)(H3,31,32,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid?
(2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid has a molecular weight of 518.68 g/mol, XLogP of 4.11, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[amino-(3-tritylsulfanylpropanoylamino)methylidene]amino]hexanoic acid is sourced from PubChem (CID 71498324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).