(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid

C32H31N3O8S — CID 87088608

IUPAC(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
SMILESN[C@@](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H31N3O8S/c33-32(30(37)38,31(39)43-19-26-22-9-3-1-7-20(22)21-8-2-4-10-23(21)26)16-15-29(36)35-18-17-34-27-13-5-12-25-24(27)11-6-14-28(25)44(40,41)42/h1-14,26,34H,15-19,33H2,(H,35,36)(H,37,38)(H,40,41,42)/t32-/m0/s1
InChIKeyNHEFXXVJFAFPMX-YTTGMZPUSA-N
MW617.68 g/mol
LogP3.53
Rot. Bonds12

About (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid

(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid (PubChem CID 87088608) has the molecular formula C32H31N3O8S and a molecular weight of 617.68 g/mol. Its IUPAC name is (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
PubChem CID87088608
Molecular FormulaC32H31N3O8S
Molecular Weight617.68 g/mol
Exact Mass617.18
IUPAC Name(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
SMILESN[C@@](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H31N3O8S/c33-32(30(37)38,31(39)43-19-26-22-9-3-1-7-20(22)21-8-2-4-10-23(21)26)16-15-29(36)35-18-17-34-27-13-5-12-25-24(27)11-6-14-28(25)44(40,41)42/h1-14,26,34H,15-19,33H2,(H,35,36)(H,37,38)(H,40,41,42)/t32-/m0/s1
InChIKeyNHEFXXVJFAFPMX-YTTGMZPUSA-N
XLogP3.53
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 149436991
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 71435354
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
CID 10053981
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-2-(cyanoamino)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxopropanoic acid
CID 172753263
(2R)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]-3-oxopropanoic acid
CID 150434239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(2-sulfoethylamino)pentanoic acid
CID 166791778
sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate
CID 25059324
(2S)-3-(9H-fluoren-9-ylmethoxy)-2-methyl-3-oxo-2-(N-phenylanilino)propanoic acid
CID 68509314
(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
CID 57237348

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid (CID 87088608) is (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid is N[C@@](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)(C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?
The InChIKey is NHEFXXVJFAFPMX-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H31N3O8S/c33-32(30(37)38,31(39)43-19-26-22-9-3-1-7-20(22)21-8-2-4-10-23(21)26)16-15-29(36)35-18-17-34-27-13-5-12-25-24(27)11-6-14-28(25)44(40,41)42/h1-14,26,34H,15-19,33H2,(H,35,36)(H,37,38)(H,40,41,42)/t32-/m0/s1.
What are the key properties of (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid?
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid has a molecular weight of 617.68 g/mol, XLogP of 3.53, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid is sourced from PubChem (CID 87088608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).