(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid

C27H23NO6 — CID 67019264

IUPAC(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid
SMILESC=C(C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23NO6/c1-16(26(31)32)25(30)24(14-17-10-12-18(29)13-11-17)28-27(33)34-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24,29H,1,14-15H2,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeyRXKRMFCHNQEVCG-DEOSSOPVSA-N
MW457.48 g/mol
LogP4.05
Rot. Bonds8

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid (PubChem CID 67019264) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid
PubChem CID67019264
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid
SMILESC=C(C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23NO6/c1-16(26(31)32)25(30)24(14-17-10-12-18(29)13-11-17)28-27(33)34-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24,29H,1,14-15H2,(H,28,33)(H,31,32)/t24-/m0/s1
InChIKeyRXKRMFCHNQEVCG-DEOSSOPVSA-N
XLogP4.05
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
CID 175564084
CID 175564084
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
CID 161463699
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid?
The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid (CID 67019264) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid?
The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid is C=C(C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid?
The InChIKey is RXKRMFCHNQEVCG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23NO6/c1-16(26(31)32)25(30)24(14-17-10-12-18(29)13-11-17)28-27(33)34-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24,29H,1,14-15H2,(H,28,33)(H,31,32)/t24-/m0/s1.
What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid?
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid has a molecular weight of 457.48 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-hydroxyphenyl)-2-methylidene-3-oxopentanoic acid is sourced from PubChem (CID 67019264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).