2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol

C17H27N3OS — CID 144683816

IUPAC2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol
SMILESCC#Cc1cccc(CCCCNC(=O)C(N)CN)c1.CS
InChIInChI=1S/C16H23N3O.CH4S/c1-2-6-13-8-5-9-14(11-13)7-3-4-10-19-16(20)15(18)12-17;1-2/h5,8-9,11,15H,3-4,7,10,12,17-18H2,1H3,(H,19,20);2H,1H3
InChIKeyLVFTUPFBNJPYIE-UHFFFAOYSA-N
MW321.49 g/mol
LogP1.33
Rot. Bonds7

About 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol

2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol (PubChem CID 144683816) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol.

Molecular Properties

Compound Name2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol
PubChem CID144683816
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol
SMILESCC#Cc1cccc(CCCCNC(=O)C(N)CN)c1.CS
InChIInChI=1S/C16H23N3O.CH4S/c1-2-6-13-8-5-9-14(11-13)7-3-4-10-19-16(20)15(18)12-17;1-2/h5,8-9,11,15H,3-4,7,10,12,17-18H2,1H3,(H,19,20);2H,1H3
InChIKeyLVFTUPFBNJPYIE-UHFFFAOYSA-N
XLogP1.33
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide
CID 144683817
2,3-diamino-N-[7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptyl]propanamide
CID 101361615
2,3-bis(propanoylamino)-N-[4-[3-(2-trimethylsilylethynyl)phenyl]butyl]propanamide
CID 90350686
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
2,3-diamino-N-[3-[3-[3-(2,3-diaminopropanoylamino)propyl]-5-[3-[2-(2,3-diaminopropanoyl)hydrazinyl]propyl]phenyl]propyl]propanamide;bis(platinum(2+));tetrachloride
CID 46201051
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide
CID 68852624
2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide
CID 87082202
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
CID 79022783
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-(2,3-diaminopropanoylamino)propanoate;dihydrochloride
CID 118235136
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 3-[[(2S)-2,3-diaminopropanoyl]amino]propanoate
CID 147846572
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol?
The IUPAC name of 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol (CID 144683816) is 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol.
What is the SMILES notation for 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol?
The canonical SMILES for 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol is CC#Cc1cccc(CCCCNC(=O)C(N)CN)c1.CS.
What is the InChIKey of 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol?
The InChIKey is LVFTUPFBNJPYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.CH4S/c1-2-6-13-8-5-9-14(11-13)7-3-4-10-19-16(20)15(18)12-17;1-2/h5,8-9,11,15H,3-4,7,10,12,17-18H2,1H3,(H,19,20);2H,1H3.
What are the key properties of 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol?
2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol has a molecular weight of 321.49 g/mol, XLogP of 1.33, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N-[4-(3-prop-1-ynylphenyl)butyl]propanamide;methanethiol is sourced from PubChem (CID 144683816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).