(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid

C22H24N2O6 — CID 118902767

IUPAC(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid
SMILESCC(=O)N[C@@H](COCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H24N2O6/c1-14(25)24-20(21(26)27)13-29-11-10-23-22(28)30-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-20H,10-13H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t20-/m0/s1
InChIKeyOKEXLXVRVFFJOW-FQEVSTJZSA-N
MW412.44 g/mol
LogP2.13
Rot. Bonds9

About (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid

(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid (PubChem CID 118902767) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid
PubChem CID118902767
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid
SMILESCC(=O)N[C@@H](COCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H24N2O6/c1-14(25)24-20(21(26)27)13-29-11-10-23-22(28)30-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-20H,10-13H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t20-/m0/s1
InChIKeyOKEXLXVRVFFJOW-FQEVSTJZSA-N
XLogP2.13
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 177277679
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid (CID 118902767) is (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid is CC(=O)N[C@@H](COCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid?
The InChIKey is OKEXLXVRVFFJOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14(25)24-20(21(26)27)13-29-11-10-23-22(28)30-12-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-20H,10-13H2,1H3,(H,23,28)(H,24,25)(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid?
(2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoic acid is sourced from PubChem (CID 118902767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).