(2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid

C23H26N3O6P — CID 126733937

IUPAC(2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
SMILESCCP[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C23H26N3O6P/c1-2-33-21(20(28)25-18(22(29)30)11-19(24)27)26-23(31)32-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18,21,33H,2,11-12H2,1H3,(H2,24,27)(H,25,28)(H,26,31)(H,29,30)/t18-,21-/m0/s1
InChIKeyNLQOYNKHSAOUED-RXVVDRJESA-N
MW471.45 g/mol
LogP1.99
Rot. Bonds10

About (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid (PubChem CID 126733937) has the molecular formula C23H26N3O6P and a molecular weight of 471.45 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
PubChem CID126733937
Molecular FormulaC23H26N3O6P
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name(2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
SMILESCCP[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C23H26N3O6P/c1-2-33-21(20(28)25-18(22(29)30)11-19(24)27)26-23(31)32-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18,21,33H,2,11-12H2,1H3,(H2,24,27)(H,25,28)(H,26,31)(H,29,30)/t18-,21-/m0/s1
InChIKeyNLQOYNKHSAOUED-RXVVDRJESA-N
XLogP1.99
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2R)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 175757701
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 122240312
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-4-oxopentanoic acid
CID 107507017
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methoxy-4,6-dioxohexanoic acid
CID 143400713
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 146012852
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid (CID 126733937) is (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid is CCP[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is NLQOYNKHSAOUED-RXVVDRJESA-N. The full InChI is InChI=1S/C23H26N3O6P/c1-2-33-21(20(28)25-18(22(29)30)11-19(24)27)26-23(31)32-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-18,21,33H,2,11-12H2,1H3,(H2,24,27)(H,25,28)(H,26,31)(H,29,30)/t18-,21-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 471.45 g/mol, XLogP of 1.99, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-ethylphosphanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126733937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).