(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C19H17ClFNO4 — CID 129360459

IUPAC(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1COc2ccc(Cl)cc2C1)c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO4/c20-14-3-6-17-12(8-14)7-13(10-26-17)19(25)22-16(9-18(23)24)11-1-4-15(21)5-2-11/h1-6,8,13,16H,7,9-10H2,(H,22,25)(H,23,24)/t13-,16-/m0/s1
InChIKeyGUCLCSMYEIJEKO-BBRMVZONSA-N
MW377.80 g/mol
LogP3.36
Rot. Bonds5

About (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 129360459) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID129360459
Molecular FormulaC19H17ClFNO4
Molecular Weight377.80 g/mol
Exact Mass377.08
IUPAC Name(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1COc2ccc(Cl)cc2C1)c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO4/c20-14-3-6-17-12(8-14)7-13(10-26-17)19(25)22-16(9-18(23)24)11-1-4-15(21)5-2-11/h1-6,8,13,16H,7,9-10H2,(H,22,25)(H,23,24)/t13-,16-/m0/s1
InChIKeyGUCLCSMYEIJEKO-BBRMVZONSA-N
XLogP3.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid with MolForge

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Related Compounds

6-chloro-N-(2-hydroxy-1-phenylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 110001475
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
[(2S)-2-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937185
(3R)-6-chloro-N'-(4-fluorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870613
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 95581147
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9085828

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 129360459) is (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1COc2ccc(Cl)cc2C1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is GUCLCSMYEIJEKO-BBRMVZONSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c20-14-3-6-17-12(8-14)7-13(10-26-17)19(25)22-16(9-18(23)24)11-1-4-15(21)5-2-11/h1-6,8,13,16H,7,9-10H2,(H,22,25)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
(3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 377.80 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 129360459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).