3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid

C27H32N2O5 — CID 165479645

IUPAC3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C27H32N2O5/c30-25(29(19-13-14-19)17-15-26(31)32)12-2-1-7-16-28-27(33)34-18-24-22-10-5-3-8-20(22)21-9-4-6-11-23(21)24/h3-6,8-11,19,24H,1-2,7,12-18H2,(H,28,33)(H,31,32)
InChIKeyRWMHYKUOOVHJGY-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.55
Rot. Bonds12

About 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid

3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid (PubChem CID 165479645) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
PubChem CID165479645
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1
InChIInChI=1S/C27H32N2O5/c30-25(29(19-13-14-19)17-15-26(31)32)12-2-1-7-16-28-27(33)34-18-24-22-10-5-3-8-20(22)21-9-4-6-11-23(21)24/h3-6,8-11,19,24H,1-2,7,12-18H2,(H,28,33)(H,31,32)
InChIKeyRWMHYKUOOVHJGY-UHFFFAOYSA-N
XLogP4.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
4-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexoxy]-4-oxobutanoic acid
CID 70264065
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)butylamino]acetic acid;hydrochloride
CID 134830437
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
2-[5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 177475678
6-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 154704999
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
(3R)-3-[7-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]butanoic acid
CID 165498296
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid (CID 165479645) is 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid is O=C(O)CCN(C(=O)CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
The InChIKey is RWMHYKUOOVHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-25(29(19-13-14-19)17-15-26(31)32)12-2-1-7-16-28-27(33)34-18-24-22-10-5-3-8-20(22)21-9-4-6-11-23(21)24/h3-6,8-11,19,24H,1-2,7,12-18H2,(H,28,33)(H,31,32).
What are the key properties of 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid?
3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 165479645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).