2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid

C15H20N2O5 — CID 67628590

IUPAC2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid
SMILESC=CC(=O)N(c1ccco1)[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C15H20N2O5/c1-4-12(18)17(13-6-5-7-22-13)11(8-10(2)3)15(21)16-9-14(19)20/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyYSZWQLICLGTLGG-NSHDSACASA-N
MW308.33 g/mol
LogP1.41
Rot. Bonds8

About 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 67628590) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID67628590
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid
SMILESC=CC(=O)N(c1ccco1)[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C15H20N2O5/c1-4-12(18)17(13-6-5-7-22-13)11(8-10(2)3)15(21)16-9-14(19)20/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,21)(H,19,20)/t11-/m0/s1
InChIKeyYSZWQLICLGTLGG-NSHDSACASA-N
XLogP1.41
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid (CID 67628590) is 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid is C=CC(=O)N(c1ccco1)[C@@H](CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is YSZWQLICLGTLGG-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O5/c1-4-12(18)17(13-6-5-7-22-13)11(8-10(2)3)15(21)16-9-14(19)20/h4-7,10-11H,1,8-9H2,2-3H3,(H,16,21)(H,19,20)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 308.33 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 67628590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).