(3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol

C14H19NO2 — CID 142025846

IUPAC(3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol
SMILESC=C(O)C(C)N[C@@H](Cc1ccccc1)C(=C)O
InChIInChI=1S/C14H19NO2/c1-10(11(2)16)15-14(12(3)17)9-13-7-5-4-6-8-13/h4-8,10,14-17H,2-3,9H2,1H3/t10?,14-/m0/s1
InChIKeyYHVUCSISNDPQBZ-SBNLOKMTSA-N
MW233.31 g/mol
LogP2.72
Rot. Bonds6

About (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol

(3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol (PubChem CID 142025846) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol.

Molecular Properties

Compound Name(3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol
PubChem CID142025846
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol
SMILESC=C(O)C(C)N[C@@H](Cc1ccccc1)C(=C)O
InChIInChI=1S/C14H19NO2/c1-10(11(2)16)15-14(12(3)17)9-13-7-5-4-6-8-13/h4-8,10,14-17H,2-3,9H2,1H3/t10?,14-/m0/s1
InChIKeyYHVUCSISNDPQBZ-SBNLOKMTSA-N
XLogP2.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(3R)-N,3-dimethyl-4-phenylbut-1-en-2-amine
CID 142994243
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
[(2S)-2-methyl-3-methylidenepentyl]benzene
CID 173484600
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
3-methyl-1-phenyl-N-propylbut-3-en-2-amine
CID 79191049
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
molecular hydrogen;1-phenyl-2-(propan-2-ylamino)pentan-3-one
CID 176556293
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol?
The IUPAC name of (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol (CID 142025846) is (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol.
What is the SMILES notation for (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol?
The canonical SMILES for (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol is C=C(O)C(C)N[C@@H](Cc1ccccc1)C(=C)O.
What is the InChIKey of (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol?
The InChIKey is YHVUCSISNDPQBZ-SBNLOKMTSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(11(2)16)15-14(12(3)17)9-13-7-5-4-6-8-13/h4-8,10,14-17H,2-3,9H2,1H3/t10?,14-/m0/s1.
What are the key properties of (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol?
(3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol has a molecular weight of 233.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxybut-3-en-2-ylamino)-4-phenylbut-1-en-2-ol is sourced from PubChem (CID 142025846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).