(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid

C16H21NO3 — CID 102248926

IUPAC(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
SMILESCCCC(CCc1ccccc1)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H21NO3/c1-2-6-14(17-15(18)11-12-16(19)20)10-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)/b12-11-
InChIKeyHROGVXGPFJHSHN-QXMHVHEDSA-N
MW275.35 g/mol
LogP2.54
Rot. Bonds8

About (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid

(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid (PubChem CID 102248926) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
PubChem CID102248926
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
SMILESCCCC(CCc1ccccc1)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C16H21NO3/c1-2-6-14(17-15(18)11-12-16(19)20)10-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)/b12-11-
InChIKeyHROGVXGPFJHSHN-QXMHVHEDSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-N-(1-phenylhexan-3-yl)propanamide
CID 167881272
4,4-difluoro-2-methyl-N-(1-phenylhexan-3-yl)butanamide
CID 167903936
(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096307
3-[(2-amino-4-phenylbutanoyl)amino]hexanoic acid
CID 114929257
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
CID 104984718
2-(cyclopropylmethylamino)-N-(1-phenylhexan-3-yl)acetamide
CID 119802845
N-(1-phenylhexan-3-yl)piperidine-4-carboxamide
CID 119334584
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
3-amino-N-(1-phenylhexan-3-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119802836
N-(1-phenylhexan-3-yl)pyrrolidine-3-carboxamide
CID 119802857
3-methyl-5-(1-phenylhexan-3-ylamino)heptan-4-one
CID 143057501
4-methyl-6-phenylhex-2-enoic acid
CID 70467961

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid (CID 102248926) is (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid is CCCC(CCc1ccccc1)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid?
The InChIKey is HROGVXGPFJHSHN-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-6-14(17-15(18)11-12-16(19)20)10-9-13-7-4-3-5-8-13/h3-5,7-8,11-12,14H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)/b12-11-.
What are the key properties of (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid?
(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid is sourced from PubChem (CID 102248926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).