(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C22H26N2O6 — CID 125462967

IUPAC(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESC[C@H](O)N(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)[C@H](C)O
InChIInChI=1S/C22H26N2O6/c1-13(25)24(14(2)26)11-20(21(27)28)23-22(29)30-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13-14,19-20,25-26H,11-12H2,1-2H3,(H,23,29)(H,27,28)/t13-,14-,20-/m0/s1
InChIKeyMCKUIPXDWQKPDP-YRVVQQKDSA-N
MW414.46 g/mol
LogP1.96
Rot. Bonds8

About (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 125462967) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID125462967
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESC[C@H](O)N(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)[C@H](C)O
InChIInChI=1S/C22H26N2O6/c1-13(25)24(14(2)26)11-20(21(27)28)23-22(29)30-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13-14,19-20,25-26H,11-12H2,1-2H3,(H,23,29)(H,27,28)/t13-,14-,20-/m0/s1
InChIKeyMCKUIPXDWQKPDP-YRVVQQKDSA-N
XLogP1.96
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
CID 123134010
(2R)-3-[bis(2-hydroxyethyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91872877
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
3-(dimethylamino)-2-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 165458917
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 125462967) is (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is C[C@H](O)N(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)[C@H](C)O.
What is the InChIKey of (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MCKUIPXDWQKPDP-YRVVQQKDSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-13(25)24(14(2)26)11-20(21(27)28)23-22(29)30-12-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13-14,19-20,25-26H,11-12H2,1-2H3,(H,23,29)(H,27,28)/t13-,14-,20-/m0/s1.
What are the key properties of (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[bis[(1S)-1-hydroxyethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 125462967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).