(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid

C25H28N2O7 — CID 165494965

IUPAC(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C25H28N2O7/c1-4-33-24(31)21(22(28)26-20(14(2)3)23(29)30)27-25(32)34-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-21H,4,13H2,1-3H3,(H,26,28)(H,27,32)(H,29,30)/t20-,21?/m1/s1
InChIKeyUEFPHEYLQJRWAH-VQCQRNETSA-N
MW468.51 g/mol
LogP2.68
Rot. Bonds9

About (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid

(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid (PubChem CID 165494965) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
PubChem CID165494965
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid
SMILESCCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C25H28N2O7/c1-4-33-24(31)21(22(28)26-20(14(2)3)23(29)30)27-25(32)34-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-21H,4,13H2,1-3H3,(H,26,28)(H,27,32)(H,29,30)/t20-,21?/m1/s1
InChIKeyUEFPHEYLQJRWAH-VQCQRNETSA-N
XLogP2.68
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]-3-methylbutanoic acid
CID 165461568
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 176832271
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propoxybutanoic acid
CID 166109625
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid (CID 165494965) is (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid is CCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UEFPHEYLQJRWAH-VQCQRNETSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-4-33-24(31)21(22(28)26-20(14(2)3)23(29)30)27-25(32)34-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-21H,4,13H2,1-3H3,(H,26,28)(H,27,32)(H,29,30)/t20-,21?/m1/s1.
What are the key properties of (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 468.51 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-ethoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 165494965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).