(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

C18H20FN3O2 — CID 44611294

IUPAC(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H20FN3O2/c19-14-8-4-7-13(9-14)11-16(17(21)23)22-18(24)15(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyAVCFCIDQOPUSIK-HOTGVXAUSA-N
MW329.38 g/mol
LogP0.91
Rot. Bonds7

About (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide (PubChem CID 44611294) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
PubChem CID44611294
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H20FN3O2/c19-14-8-4-7-13(9-14)11-16(17(21)23)22-18(24)15(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeyAVCFCIDQOPUSIK-HOTGVXAUSA-N
XLogP0.91
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide (CID 44611294) is (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide is NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
The InChIKey is AVCFCIDQOPUSIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-14-8-4-7-13(9-14)11-16(17(21)23)22-18(24)15(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide has a molecular weight of 329.38 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 44611294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).