(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

C20H27FN2O5 — CID 87933030

IUPAC(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC1(CCc2ccccc2F)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H27FN2O5/c1-14(19(27)22-16(13-24)12-18(25)26)23-20(9-4-5-11-28-20)10-8-15-6-2-3-7-17(15)21/h2-3,6-7,13-14,16,23H,4-5,8-12H2,1H3,(H,22,27)(H,25,26)/t14-,16-,20?/m0/s1
InChIKeyDMLLFHXBDZZOFF-UIYGFSLZSA-N
MW394.44 g/mol
LogP1.79
Rot. Bonds10

About (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 87933030) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID87933030
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC1(CCc2ccccc2F)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H27FN2O5/c1-14(19(27)22-16(13-24)12-18(25)26)23-20(9-4-5-11-28-20)10-8-15-6-2-3-7-17(15)21/h2-3,6-7,13-14,16,23H,4-5,8-12H2,1H3,(H,22,27)(H,25,26)/t14-,16-,20?/m0/s1
InChIKeyDMLLFHXBDZZOFF-UIYGFSLZSA-N
XLogP1.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(2S)-2-[[2-[(2,5-ditert-butylphenyl)methyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 87933024
(3S)-3-[[(2S)-2-[[2-(N-benzylanilino)oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 87933037
N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 91692173
5-[3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,4-diazaspiro[4.5]decan-4-yl]-3-methyl-5-oxopentanoic acid
CID 90690641
4-(aminomethyl)-N-[1-(2-fluorophenyl)propan-2-yl]oxane-4-carboxamide;hydrochloride
CID 120924178
(3R,4S)-4-[(2-fluorophenyl)methyl-formylamino]-3-methyl-4-phenylbutanoic acid
CID 125415643
1-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 119168113
3-[[(2S)-2-[(5-benzyl-1H-imidazole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22875483
(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
CID 87950501
(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881967
2-[2-(2-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 3657012
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 87933030) is (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC1(CCc2ccccc2F)CCCCO1)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is DMLLFHXBDZZOFF-UIYGFSLZSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-14(19(27)22-16(13-24)12-18(25)26)23-20(9-4-5-11-28-20)10-8-15-6-2-3-7-17(15)21/h2-3,6-7,13-14,16,23H,4-5,8-12H2,1H3,(H,22,27)(H,25,26)/t14-,16-,20?/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 394.44 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-[2-(2-fluorophenyl)ethyl]oxan-2-yl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87933030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).