(2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid

C33H31N2O5PS — CID 10555513

IUPAC(2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CP(=S)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H31N2O5PS/c1-22(32(37)38)34-31(36)30(21-41(42,23-12-4-2-5-13-23)24-14-6-3-7-15-24)35-33(39)40-20-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h2-19,22,29-30H,20-21H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t22-,30-/m0/s1
InChIKeyBLOKQNGPIQVXGK-CHJDUVSTSA-N
MW598.66 g/mol
LogP4.61
Rot. Bonds10

About (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid

(2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid (PubChem CID 10555513) has the molecular formula C33H31N2O5PS and a molecular weight of 598.66 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
PubChem CID10555513
Molecular FormulaC33H31N2O5PS
Molecular Weight598.66 g/mol
Exact Mass598.17
IUPAC Name(2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CP(=S)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C33H31N2O5PS/c1-22(32(37)38)34-31(36)30(21-41(42,23-12-4-2-5-13-23)24-14-6-3-7-15-24)35-33(39)40-20-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h2-19,22,29-30H,20-21H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t22-,30-/m0/s1
InChIKeyBLOKQNGPIQVXGK-CHJDUVSTSA-N
XLogP4.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
4-(1-carboxyethylamino)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-oxobutanoic acid
CID 22078231
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
CID 123134010
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxybutanoic acid
CID 165483755

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid (CID 10555513) is (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CP(=S)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is BLOKQNGPIQVXGK-CHJDUVSTSA-N. The full InChI is InChI=1S/C33H31N2O5PS/c1-22(32(37)38)34-31(36)30(21-41(42,23-12-4-2-5-13-23)24-14-6-3-7-15-24)35-33(39)40-20-29-27-18-10-8-16-25(27)26-17-9-11-19-28(26)29/h2-19,22,29-30H,20-21H2,1H3,(H,34,36)(H,35,39)(H,37,38)/t22-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid?
(2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 598.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-diphenylphosphinothioyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 10555513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).