(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid

C12H16N2O5 — CID 28779213

IUPAC(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCc1ccco1)C(=O)O
InChIInChI=1S/C12H16N2O5/c13-10(15)5-4-9(12(17)18)14-11(16)6-3-8-2-1-7-19-8/h1-2,7,9H,3-6H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyKKTPHSAMNFKLDC-VIFPVBQESA-N
MW268.27 g/mol
LogP0.05
Rot. Bonds8

About (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid

(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid (PubChem CID 28779213) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid
PubChem CID28779213
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCc1ccco1)C(=O)O
InChIInChI=1S/C12H16N2O5/c13-10(15)5-4-9(12(17)18)14-11(16)6-3-8-2-1-7-19-8/h1-2,7,9H,3-6H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyKKTPHSAMNFKLDC-VIFPVBQESA-N
XLogP0.05
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[[ethyl(furan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61420678
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-[2-(furan-2-yl)ethylidene]hydroxylamine
CID 173458645
2-[3-(furan-2-yl)propanoylamino]-3-methylbutanoic acid
CID 43183392
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
(2R)-5-amino-2-[3-(2-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 107830087
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;N-(furan-2-ylmethyl)methanimine oxide
CID 88832530
CID 68604008
CID 68604008
2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
CID 43183434
N-(1-bromo-3-phenylpropan-2-yl)-3-(furan-2-yl)propanamide
CID 114311183
(2S)-6-amino-2-[[2-(furan-2-yl)acetyl]amino]hexanoic acid
CID 57016969
(2S)-4-amino-2-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63716616

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid (CID 28779213) is (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)CCc1ccco1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid?
The InChIKey is KKTPHSAMNFKLDC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O5/c13-10(15)5-4-9(12(17)18)14-11(16)6-3-8-2-1-7-19-8/h1-2,7,9H,3-6H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid?
(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 28779213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).