9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate

C32H37N3O3S — CID 11049857

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=S)NC(C)(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C32H37N3O3S/c1-6-21(2)28(29(39)34-32(3,4)30(36)35(5)22-14-8-7-9-15-22)33-31(37)38-20-27-25-18-12-10-16-23(25)24-17-11-13-19-26(24)27/h7-19,21,27-28H,6,20H2,1-5H3,(H,33,37)(H,34,39)/t21-,28-/m0/s1
InChIKeyXAHNSAJJWKACIE-KMRXNPHXSA-N
MW543.73 g/mol
LogP6.30
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate (PubChem CID 11049857) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate
PubChem CID11049857
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=S)NC(C)(C)C(=O)N(C)c1ccccc1
InChIInChI=1S/C32H37N3O3S/c1-6-21(2)28(29(39)34-32(3,4)30(36)35(5)22-14-8-7-9-15-22)33-31(37)38-20-27-25-18-12-10-16-23(25)24-17-11-13-19-26(24)27/h7-19,21,27-28H,6,20H2,1-5H3,(H,33,37)(H,34,39)/t21-,28-/m0/s1
InChIKeyXAHNSAJJWKACIE-KMRXNPHXSA-N
XLogP6.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate with MolForge

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Related Compounds

(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
methyl (2S)-2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanethioyl]amino]propylamino]-3-methylpentanoate
CID 100963953
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl (2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-methylamino]-3-methylbutanoate
CID 102417698
(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 174521416

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate (CID 11049857) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=S)NC(C)(C)C(=O)N(C)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate?
The InChIKey is XAHNSAJJWKACIE-KMRXNPHXSA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-6-21(2)28(29(39)34-32(3,4)30(36)35(5)22-14-8-7-9-15-22)33-31(37)38-20-27-25-18-12-10-16-23(25)24-17-11-13-19-26(24)27/h7-19,21,27-28H,6,20H2,1-5H3,(H,33,37)(H,34,39)/t21-,28-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-3-methyl-1-[[2-methyl-1-(N-methylanilino)-1-oxopropan-2-yl]amino]-1-sulfanylidenepentan-2-yl]carbamate is sourced from PubChem (CID 11049857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).