(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid

C16H19N3O6S — CID 102520409

IUPAC(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid
SMILESN[C@@H](CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)O
InChIInChI=1S/C16H19N3O6S/c17-12(16(21)22)9-15(20)19-8-7-18-13-5-1-4-11-10(13)3-2-6-14(11)26(23,24)25/h1-6,12,18H,7-9,17H2,(H,19,20)(H,21,22)(H,23,24,25)/t12-/m0/s1
InChIKeyIQLIDZWGEYIYPJ-LBPRGKRZSA-N
MW381.41 g/mol
LogP0.42
Rot. Bonds8

About (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid

(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid (PubChem CID 102520409) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid
PubChem CID102520409
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid
SMILESN[C@@H](CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)O
InChIInChI=1S/C16H19N3O6S/c17-12(16(21)22)9-15(20)19-8-7-18-13-5-1-4-11-10(13)3-2-6-14(11)26(23,24)25/h1-6,12,18H,7-9,17H2,(H,19,20)(H,21,22)(H,23,24,25)/t12-/m0/s1
InChIKeyIQLIDZWGEYIYPJ-LBPRGKRZSA-N
XLogP0.42
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid
CID 170370693
molecular hydrogen;5-[2-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylamino]naphthalene-1-sulfonic acid
CID 157075089
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoic acid
CID 87088608
sodium 5-[2-[(2-iodoacetyl)amino]ethylamino]naphthalene-1-sulfonate
CID 25059324
(2S)-2-amino-4-oxo-4-(3-phenylpropylamino)butanoic acid
CID 67284376
naphthalene-1,5-disulfonic acid;silver
CID 88762000
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid
CID 115181073
5-[2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]ethyldisulfanyl]-2-nitrobenzoic acid
CID 101096374
2-aminobutanedioic acid;benzenesulfonic acid
CID 87122496
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
[5-(2-aminoethylamino)naphthalen-1-yl] hydrogen sulfate
CID 68549214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid (CID 102520409) is (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid is N[C@@H](CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid?
The InChIKey is IQLIDZWGEYIYPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O6S/c17-12(16(21)22)9-15(20)19-8-7-18-13-5-1-4-11-10(13)3-2-6-14(11)26(23,24)25/h1-6,12,18H,7-9,17H2,(H,19,20)(H,21,22)(H,23,24,25)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid?
(2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid has a molecular weight of 381.41 g/mol, XLogP of 0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoic acid is sourced from PubChem (CID 102520409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).