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

C18H26FN3O2 — CID 45379602

IUPAC(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide
SMILESNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C18H26FN3O2/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/h4,7-9,12,15-16H,1-3,5-6,10-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeySNWPJCBIQYXAKG-HOTGVXAUSA-N
MW335.42 g/mol
LogP1.64
Rot. Bonds7

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

(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide (PubChem CID 45379602) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide
PubChem CID45379602
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide
SMILESNC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C18H26FN3O2/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/h4,7-9,12,15-16H,1-3,5-6,10-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1
InChIKeySNWPJCBIQYXAKG-HOTGVXAUSA-N
XLogP1.64
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.64
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-cyclohexylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide (CID 45379602) is (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide 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-cyclohexylpropanamide?
The InChIKey is SNWPJCBIQYXAKG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26FN3O2/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/h4,7-9,12,15-16H,1-3,5-6,10-11,20H2,(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-cyclohexylpropanamide?
(2S)-2-amino-N-[(2S)-1-amino-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-cyclohexylpropanamide has a molecular weight of 335.42 g/mol, XLogP of 1.64, 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-cyclohexylpropanamide is sourced from PubChem (CID 45379602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).