(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid

C20H20BrFN2O4 — CID 177371458

IUPAC(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20BrFN2O4/c21-15-5-1-13(2-6-15)11-18(25)24-17(9-10-19(26)27)20(28)23-12-14-3-7-16(22)8-4-14/h1-8,17H,9-12H2,(H,23,28)(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyJTHTWJBHCRYCCP-KRWDZBQOSA-N
MW451.29 g/mol
LogP2.80
Rot. Bonds9

About (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid

(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid (PubChem CID 177371458) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
PubChem CID177371458
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20BrFN2O4/c21-15-5-1-13(2-6-15)11-18(25)24-17(9-10-19(26)27)20(28)23-12-14-3-7-16(22)8-4-14/h1-8,17H,9-12H2,(H,23,28)(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyJTHTWJBHCRYCCP-KRWDZBQOSA-N
XLogP2.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid
CID 177371450
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[2-(2-methylpropanoylamino)acetyl]amino]-5-oxohexanamide
CID 167000069
N-[1-(4-bromophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47097775
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
N'-[(4-fluorophenyl)methyl]-2-methylpentanediamide
CID 68558290
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68704367
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
N-[1-[(4-fluorophenyl)methylamino]-6-hydroxy-1-oxohexan-2-yl]benzamide
CID 123995767

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid (CID 177371458) is (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is JTHTWJBHCRYCCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c21-15-5-1-13(2-6-15)11-18(25)24-17(9-10-19(26)27)20(28)23-12-14-3-7-16(22)8-4-14/h1-8,17H,9-12H2,(H,23,28)(H,24,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid?
(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 451.29 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 177371458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).