(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C32H29N3O5S — CID 10555002

IUPAC(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)c1ccc(SC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(NCc2ccccc2)c1
InChIInChI=1S/C32H29N3O5S/c33-30(36)21-14-15-29(27(16-21)34-17-20-8-2-1-3-9-20)41-19-28(31(37)38)35-32(39)40-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-16,26,28,34H,17-19H2,(H2,33,36)(H,35,39)(H,37,38)/t28-/m0/s1
InChIKeyQJWZOEJDCYOKHT-NDEPHWFRSA-N
MW567.67 g/mol
LogP5.48
Rot. Bonds11

About (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 10555002) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID10555002
Molecular FormulaC32H29N3O5S
Molecular Weight567.67 g/mol
Exact Mass567.18
IUPAC Name(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)c1ccc(SC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(NCc2ccccc2)c1
InChIInChI=1S/C32H29N3O5S/c33-30(36)21-14-15-29(27(16-21)34-17-20-8-2-1-3-9-20)41-19-28(31(37)38)35-32(39)40-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-16,26,28,34H,17-19H2,(H2,33,36)(H,35,39)(H,37,38)/t28-/m0/s1
InChIKeyQJWZOEJDCYOKHT-NDEPHWFRSA-N
XLogP5.48
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10767911
sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate
CID 58814726
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
5-anilino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 85181857
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-6-phenylhexanoic acid
CID 90091636
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 10555002) is (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is NC(=O)c1ccc(SC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(NCc2ccccc2)c1.
What is the InChIKey of (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QJWZOEJDCYOKHT-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H29N3O5S/c33-30(36)21-14-15-29(27(16-21)34-17-20-8-2-1-3-9-20)41-19-28(31(37)38)35-32(39)40-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-16,26,28,34H,17-19H2,(H2,33,36)(H,35,39)(H,37,38)/t28-/m0/s1.
What are the key properties of (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10555002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).