(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C21H23NO4S — CID 142272029

IUPAC(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](SCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H23NO4S/c1-21(2,3)26-20(25)22-18(19(23)24)27-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyYAKDSVYQIFHMRJ-SFHVURJKSA-N
MW385.49 g/mol
LogP4.47
Rot. Bonds5

About (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 142272029) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID142272029
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](SCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H23NO4S/c1-21(2,3)26-20(25)22-18(19(23)24)27-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyYAKDSVYQIFHMRJ-SFHVURJKSA-N
XLogP4.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
2-amino-5-(9H-fluoren-9-ylmethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 71307548
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14506226
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
CID 56845307
(2S,7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooct-4-ynoic acid
CID 51031698
(2R)-3-[[(2R)-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11377525
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 142272029) is (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@@H](SCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is YAKDSVYQIFHMRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-21(2,3)26-20(25)22-18(19(23)24)27-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 385.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 142272029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).