(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid

C24H26N2O5 — CID 178195621

IUPAC(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H26N2O5/c1-2-21(23(28)29)26-22(27)19-11-14(19)12-25-24(30)31-13-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,14,19-21H,2,11-13H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t14-,19-,21-/m0/s1
InChIKeyOATMXORBXFKQFA-JBYOLUDKSA-N
MW422.48 g/mol
LogP3.14
Rot. Bonds8

About (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid

(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid (PubChem CID 178195621) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid
PubChem CID178195621
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H26N2O5/c1-2-21(23(28)29)26-22(27)19-11-14(19)12-25-24(30)31-13-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,14,19-21H,2,11-13H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t14-,19-,21-/m0/s1
InChIKeyOATMXORBXFKQFA-JBYOLUDKSA-N
XLogP3.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-5-methoxypentanoic acid
CID 178195673
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 178198967
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178191454
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 178195999
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 178192505
(2R)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]amino]butanoic acid
CID 178195867
3-cyclopentyl-3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]propanoic acid
CID 178195796
(2S,3S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178192356
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
CID 178191517
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
3-[ethyl-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-methylpropanoic acid
CID 178191077
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid (CID 178195621) is (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid is CC[C@H](NC(=O)[C@H]1C[C@H]1CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid?
The InChIKey is OATMXORBXFKQFA-JBYOLUDKSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-2-21(23(28)29)26-22(27)19-11-14(19)12-25-24(30)31-13-20-17-9-5-3-7-15(17)16-8-4-6-10-18(16)20/h3-10,14,19-21H,2,11-13H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t14-,19-,21-/m0/s1.
What are the key properties of (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid?
(2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid has a molecular weight of 422.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 178195621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).