(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide

C20H18FN3O4 — CID 87110254

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(F)c(=O)oc2ccccc12
InChIInChI=1S/C20H18FN3O4/c21-17-18(13-8-4-5-9-15(13)28-20(17)27)24-19(26)14(23-16(25)11-22)10-12-6-2-1-3-7-12/h1-9,14H,10-11,22H2,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyLWTANIONWNMFOH-AWEZNQCLSA-N
MW383.38 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide

(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide (PubChem CID 87110254) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide
PubChem CID87110254
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(F)c(=O)oc2ccccc12
InChIInChI=1S/C20H18FN3O4/c21-17-18(13-8-4-5-9-15(13)28-20(17)27)24-19(26)14(23-16(25)11-22)10-12-6-2-1-3-7-12/h1-9,14H,10-11,22H2,(H,23,25)(H,24,26)/t14-/m0/s1
InChIKeyLWTANIONWNMFOH-AWEZNQCLSA-N
XLogP1.56
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-phenylpropanamide
CID 24753988
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18490909
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18490161
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
CID 21307576
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[(3-fluoro-2-oxochromen-4-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 87489493
N-[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-2-aminoacetamide
CID 131712285
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide (CID 87110254) is (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide is NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(F)c(=O)oc2ccccc12.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide?
The InChIKey is LWTANIONWNMFOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-17-18(13-8-4-5-9-15(13)28-20(17)27)24-19(26)14(23-16(25)11-22)10-12-6-2-1-3-7-12/h1-9,14H,10-11,22H2,(H,23,25)(H,24,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide has a molecular weight of 383.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-(3-fluoro-2-oxochromen-4-yl)-3-phenylpropanamide is sourced from PubChem (CID 87110254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).