trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid

C26H24N2O5S — CID 178194991

IUPACtrans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC(C(=O)NC[C@@H]1C[C@@H]1C(=O)O)c1cccs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O5S/c29-24(27-13-15-12-20(15)25(30)31)23(22-10-5-11-34-22)28-26(32)33-14-21-18-8-3-1-6-16(18)17-7-2-4-9-19(17)21/h1-11,15,20-21,23H,12-14H2,(H,27,29)(H,28,32)(H,30,31)/t15-,20-,23?/m0/s1
InChIKeyBJOKUNRNBPRXCR-AKMNPWPOSA-N
MW476.55 g/mol
LogP4.16
Rot. Bonds8

About trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178194991) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID178194991
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Nametrans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC(C(=O)NC[C@@H]1C[C@@H]1C(=O)O)c1cccs1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O5S/c29-24(27-13-15-12-20(15)25(30)31)23(22-10-5-11-34-22)28-26(32)33-14-21-18-8-3-1-6-16(18)17-7-2-4-9-19(17)21/h1-11,15,20-21,23H,12-14H2,(H,27,29)(H,28,32)(H,30,31)/t15-,20-,23?/m0/s1
InChIKeyBJOKUNRNBPRXCR-AKMNPWPOSA-N
XLogP4.16
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]-2-hydroxypropanoic acid
CID 165468962
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
trans-(1R,2S)-2-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193411
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
trans-(1R,2S)-2-[[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193669
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178193456
trans-(1R,2S)-2-[[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178198857
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178195647
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 165456115
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 178198967

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178194991) is trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(NC(C(=O)NC[C@@H]1C[C@@H]1C(=O)O)c1cccs1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is BJOKUNRNBPRXCR-AKMNPWPOSA-N. The full InChI is InChI=1S/C26H24N2O5S/c29-24(27-13-15-12-20(15)25(30)31)23(22-10-5-11-34-22)28-26(32)33-14-21-18-8-3-1-6-16(18)17-7-2-4-9-19(17)21/h1-11,15,20-21,23H,12-14H2,(H,27,29)(H,28,32)(H,30,31)/t15-,20-,23?/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-thiophen-2-ylacetyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178194991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).