(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid

C15H19NO4 — CID 124838129

IUPAC(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-9(2)13(15(18)19)16-14(17)12-8-10-6-4-5-7-11(10)20-12/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,12+,13+/m0/s1
InChIKeyBGXFRPJNHAEVSP-ZWKOPEQDSA-N
MW277.32 g/mol
LogP1.61
Rot. Bonds5

About (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid

(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 124838129) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID124838129
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-9(2)13(15(18)19)16-14(17)12-8-10-6-4-5-7-11(10)20-12/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,12+,13+/m0/s1
InChIKeyBGXFRPJNHAEVSP-ZWKOPEQDSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47127876
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
(2R)-2-(2,3-dihydro-1-benzofuran-2-carbonylamino)-3,3-dimethylbutanoic acid
CID 103926570
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 61120291
2-[4-[(1R)-1-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 129469380
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114155365
methyl (2R)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylbutanoate
CID 97315904
(2R)-N-[(1R)-1-thiophen-2-ylethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 37006047
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55638891
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114212007
methyl 2-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoate
CID 30886866

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid (CID 124838129) is (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is BGXFRPJNHAEVSP-ZWKOPEQDSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-9(2)13(15(18)19)16-14(17)12-8-10-6-4-5-7-11(10)20-12/h4-7,9,12-13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,12+,13+/m0/s1.
What are the key properties of (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid?
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 124838129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).