(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate

C26H25NO4 — CID 86307440

IUPAC(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate
SMILES[NH3+][C@H](CCc1ccccc1)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO4/c27-23(15-14-17-8-2-1-3-9-17)24(25(28)29)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16,27H2,(H,28,29)/t23-,24+/m1/s1
InChIKeyYIUWAODYRXJUAX-RPWUZVMVSA-N
MW415.49 g/mol
LogP1.95
Rot. Bonds8

About (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate

(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate (PubChem CID 86307440) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate.

Molecular Properties

Compound Name(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate
PubChem CID86307440
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate
SMILES[NH3+][C@H](CCc1ccccc1)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO4/c27-23(15-14-17-8-2-1-3-9-17)24(25(28)29)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16,27H2,(H,28,29)/t23-,24+/m1/s1
InChIKeyYIUWAODYRXJUAX-RPWUZVMVSA-N
XLogP1.95
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
[(2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropan-2-yl]azanium;2,2,2-trifluoroacetate
CID 10648624
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 146517437
(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 7019763
(2R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 6921835
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate?
The IUPAC name of (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate (CID 86307440) is (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate.
What is the SMILES notation for (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate?
The canonical SMILES for (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate is [NH3+][C@H](CCc1ccccc1)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate?
The InChIKey is YIUWAODYRXJUAX-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25NO4/c27-23(15-14-17-8-2-1-3-9-17)24(25(28)29)26(30)31-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-24H,14-16,27H2,(H,28,29)/t23-,24+/m1/s1.
What are the key properties of (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate?
(2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate has a molecular weight of 415.49 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-azaniumyl-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylpentanoate is sourced from PubChem (CID 86307440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).