(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid

C33H33NO7 — CID 175153672

IUPAC(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid
SMILESC/C(=C\C(=O)c1ccccc1)OC(=O)C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C33H33NO7/c1-21(18-29(35)22-12-6-5-7-13-22)41-30(36)19-28(31(37)38)34(33(2,3)4)32(39)40-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-18,27-28H,19-20H2,1-4H3,(H,37,38)/b21-18+/t28-/m0/s1
InChIKeyBVARIRQGHHTAJL-XGLNBYONSA-N
MW555.63 g/mol
LogP6.21
Rot. Bonds9

About (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid

(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid (PubChem CID 175153672) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid
PubChem CID175153672
Molecular FormulaC33H33NO7
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Name(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid
SMILESC/C(=C\C(=O)c1ccccc1)OC(=O)C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C
InChIInChI=1S/C33H33NO7/c1-21(18-29(35)22-12-6-5-7-13-22)41-30(36)19-28(31(37)38)34(33(2,3)4)32(39)40-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-18,27-28H,19-20H2,1-4H3,(H,37,38)/b21-18+/t28-/m0/s1
InChIKeyBVARIRQGHHTAJL-XGLNBYONSA-N
XLogP6.21
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methoxy-4-methylpentanoic acid
CID 106676038
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
9H-fluoren-9-ylmethyl N-chloro-N-(1-oxopropan-2-yl)carbamate
CID 131964913
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-2-[N-(9H-fluoren-9-ylmethoxycarbonyl)anilino]hexanoic acid
CID 175700602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid?
The IUPAC name of (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid (CID 175153672) is (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid?
The canonical SMILES for (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid is C/C(=C\C(=O)c1ccccc1)OC(=O)C[C@@H](C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(C)(C)C.
What is the InChIKey of (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid?
The InChIKey is BVARIRQGHHTAJL-XGLNBYONSA-N. The full InChI is InChI=1S/C33H33NO7/c1-21(18-29(35)22-12-6-5-7-13-22)41-30(36)19-28(31(37)38)34(33(2,3)4)32(39)40-20-27-25-16-10-8-14-23(25)24-15-9-11-17-26(24)27/h5-18,27-28H,19-20H2,1-4H3,(H,37,38)/b21-18+/t28-/m0/s1.
What are the key properties of (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid?
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid has a molecular weight of 555.63 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-oxo-4-[(E)-4-oxo-4-phenylbut-2-en-2-yl]oxybutanoic acid is sourced from PubChem (CID 175153672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).