tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium

C32H32CrNO7- — CID 161408361

IUPACtert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Cr]
InChIInChI=1S/C28H29NO4.3CO.CH3.Cr/c1-28(2,3)33-26(30)25(17-19-11-5-4-6-12-19)29-27(31)32-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24;3*1-2;;/h4-16,24-25H,17-18H2,1-3H3,(H,29,31);;;;1H3;/q;;;;-1;/t25-;;;;;/m0...../s1
InChIKeyUYIZUVMSZWQGEQ-ADLAKPPASA-N
MW594.60 g/mol
LogP5.81
Rot. Bonds6

About tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium

tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium (PubChem CID 161408361) has the molecular formula C32H32CrNO7- and a molecular weight of 594.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium.

Molecular Properties

Compound Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
PubChem CID161408361
Molecular FormulaC32H32CrNO7-
Molecular Weight594.60 g/mol
Exact Mass594.16
IUPAC Nametert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Cr]
InChIInChI=1S/C28H29NO4.3CO.CH3.Cr/c1-28(2,3)33-26(30)25(17-19-11-5-4-6-12-19)29-27(31)32-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24;3*1-2;;/h4-16,24-25H,17-18H2,1-3H3,(H,29,31);;;;1H3;/q;;;;-1;/t25-;;;;;/m0...../s1
InChIKeyUYIZUVMSZWQGEQ-ADLAKPPASA-N
XLogP5.81
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175876902
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoate
CID 11038063
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoate
CID 155695350
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium?
The IUPAC name of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium (CID 161408361) is tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium.
What is the SMILES notation for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium?
The canonical SMILES for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Cr].
What is the InChIKey of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium?
The InChIKey is UYIZUVMSZWQGEQ-ADLAKPPASA-N. The full InChI is InChI=1S/C28H29NO4.3CO.CH3.Cr/c1-28(2,3)33-26(30)25(17-19-11-5-4-6-12-19)29-27(31)32-18-24-22-15-9-7-13-20(22)21-14-8-10-16-23(21)24;3*1-2;;/h4-16,24-25H,17-18H2,1-3H3,(H,29,31);;;;1H3;/q;;;;-1;/t25-;;;;;/m0...../s1.
What are the key properties of tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium?
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium has a molecular weight of 594.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate;carbanide;carbon monoxide;chromium is sourced from PubChem (CID 161408361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).