2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid

C14H18FN3O4 — CID 155171159

IUPAC2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FN3O4/c15-9-3-1-2-8(6-9)7-11(14(21)22)18-13(20)10(16)4-5-12(17)19/h1-3,6,10-11H,4-5,7,16H2,(H2,17,19)(H,18,20)(H,21,22)/t10-,11?/m0/s1
InChIKeyMMPUEHBUGHIABL-VUWPPUDQSA-N
MW311.31 g/mol
LogP-0.47
Rot. Bonds8

About 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid

2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 155171159) has the molecular formula C14H18FN3O4 and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID155171159
Molecular FormulaC14H18FN3O4
Molecular Weight311.31 g/mol
Exact Mass311.13
IUPAC Name2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)NC(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H18FN3O4/c15-9-3-1-2-8(6-9)7-11(14(21)22)18-13(20)10(16)4-5-12(17)19/h1-3,6,10-11H,4-5,7,16H2,(H2,17,19)(H,18,20)(H,21,22)/t10-,11?/m0/s1
InChIKeyMMPUEHBUGHIABL-VUWPPUDQSA-N
XLogP-0.47
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-fluorophenyl)propanoic acid
CID 135362369
2-[[(2S)-2-aminohexanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362291
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175692315
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362376
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362117
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18220552
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 135362053
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 175971131
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 155171159) is 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid is NC(=O)CC[C@H](N)C(=O)NC(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is MMPUEHBUGHIABL-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H18FN3O4/c15-9-3-1-2-8(6-9)7-11(14(21)22)18-13(20)10(16)4-5-12(17)19/h1-3,6,10-11H,4-5,7,16H2,(H2,17,19)(H,18,20)(H,21,22)/t10-,11?/m0/s1.
What are the key properties of 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid?
2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 311.31 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 155171159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).