2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate

C18H29N3O3S — CID 169041284

IUPAC2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate
SMILESNCCCC[C@@H](N)C(=O)NCCOC(=O)CCCSc1ccccc1
InChIInChI=1S/C18H29N3O3S/c19-11-5-4-9-16(20)18(23)21-12-13-24-17(22)10-6-14-25-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14,19-20H2,(H,21,23)/t16-/m1/s1
InChIKeyHVJAJRPFMKTRFH-MRXNPFEDSA-N
MW367.52 g/mol
LogP1.67
Rot. Bonds13

About 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate

2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate (PubChem CID 169041284) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate.

Molecular Properties

Compound Name2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate
PubChem CID169041284
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate
SMILESNCCCC[C@@H](N)C(=O)NCCOC(=O)CCCSc1ccccc1
InChIInChI=1S/C18H29N3O3S/c19-11-5-4-9-16(20)18(23)21-12-13-24-17(22)10-6-14-25-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14,19-20H2,(H,21,23)/t16-/m1/s1
InChIKeyHVJAJRPFMKTRFH-MRXNPFEDSA-N
XLogP1.67
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
2-amino-N-(2-phenylsulfanylethyl)hexanamide
CID 54881069
2-amino-N-(2-phenylsulfanylethyl)pentanamide;hydrochloride
CID 119272252
2-amino-6-phenylsulfanylhexanoic acid
CID 3724865
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide
CID 139468187
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2,6-diamino-N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]hexanamide
CID 122440664
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
2-amino-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 54881057
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate?
The IUPAC name of 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate (CID 169041284) is 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate.
What is the SMILES notation for 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate?
The canonical SMILES for 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate is NCCCC[C@@H](N)C(=O)NCCOC(=O)CCCSc1ccccc1.
What is the InChIKey of 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate?
The InChIKey is HVJAJRPFMKTRFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O3S/c19-11-5-4-9-16(20)18(23)21-12-13-24-17(22)10-6-14-25-15-7-2-1-3-8-15/h1-3,7-8,16H,4-6,9-14,19-20H2,(H,21,23)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate?
2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate has a molecular weight of 367.52 g/mol, XLogP of 1.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate is sourced from PubChem (CID 169041284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).