(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C26H26N2O4 — CID 122675562

IUPAC(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1cccc2c1[nH]c1cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12
InChIInChI=1S/C26H26N2O4/c1-16(2)23(28-26(30)31-15-18-9-5-4-6-10-18)25(29)32-19-12-13-20-21-11-7-8-17(3)24(21)27-22(20)14-19/h4-14,16,23,27H,15H2,1-3H3,(H,28,30)/t23-/m0/s1
InChIKeyDWSRVTLROVTYKC-QHCPKHFHSA-N
MW430.50 g/mol
LogP5.49
Rot. Bonds6

About (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 122675562) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID122675562
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCc1cccc2c1[nH]c1cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12
InChIInChI=1S/C26H26N2O4/c1-16(2)23(28-26(30)31-15-18-9-5-4-6-10-18)25(29)32-19-12-13-20-21-11-7-8-17(3)24(21)27-22(20)14-19/h4-14,16,23,27H,15H2,1-3H3,(H,28,30)/t23-/m0/s1
InChIKeyDWSRVTLROVTYKC-QHCPKHFHSA-N
XLogP5.49
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid;(1-methyl-9H-pyrido[3,4-b]indol-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 159956955
(3-carboxyoxyphenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931558
1H-indazol-6-yl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54542998
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2,3-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]benzoic acid
CID 54061191
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953

Frequently Asked Questions

What is the IUPAC name of (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 122675562) is (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is Cc1cccc2c1[nH]c1cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)ccc12.
What is the InChIKey of (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is DWSRVTLROVTYKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16(2)23(28-26(30)31-15-18-9-5-4-6-10-18)25(29)32-19-12-13-20-21-11-7-8-17(3)24(21)27-22(20)14-19/h4-14,16,23,27H,15H2,1-3H3,(H,28,30)/t23-/m0/s1.
What are the key properties of (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 430.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-9H-carbazol-2-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 122675562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).