(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid

C26H28N2O6 — CID 178195933

IUPAC(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)NC[C@@H]1C[C@H](C(=O)O)CO1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H28N2O6/c29-24(27-12-17-9-16(13-33-17)25(30)31)22-10-15(22)11-28-26(32)34-14-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,15-17,22-23H,9-14H2,(H,27,29)(H,28,32)(H,30,31)/t15-,16-,17-,22-/m0/s1
InChIKeySHAXIEQWPJQQAC-DOWNOZBLSA-N
MW464.52 g/mol
LogP2.77
Rot. Bonds8

About (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid

(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid (PubChem CID 178195933) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
PubChem CID178195933
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)NC[C@@H]1C[C@H](C(=O)O)CO1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H28N2O6/c29-24(27-12-17-9-16(13-33-17)25(30)31)22-10-15(22)11-28-26(32)34-14-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,15-17,22-23H,9-14H2,(H,27,29)(H,28,32)(H,30,31)/t15-,16-,17-,22-/m0/s1
InChIKeySHAXIEQWPJQQAC-DOWNOZBLSA-N
XLogP2.77
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
(3R,5R)-5-[[[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192463
(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192701
(3R,5R)-5-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxybutanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178193373
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
(3R,5R)-5-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methyl]oxolane-3-carboxylic acid
CID 178192771

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid (CID 178195933) is (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)NC[C@@H]1C[C@H](C(=O)O)CO1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid?
The InChIKey is SHAXIEQWPJQQAC-DOWNOZBLSA-N. The full InChI is InChI=1S/C26H28N2O6/c29-24(27-12-17-9-16(13-33-17)25(30)31)22-10-15(22)11-28-26(32)34-14-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-8,15-17,22-23H,9-14H2,(H,27,29)(H,28,32)(H,30,31)/t15-,16-,17-,22-/m0/s1.
What are the key properties of (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid?
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 178195933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).