2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid

C20H25N3O7S — CID 170370693

IUPAC2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid
SMILESC[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C20H25N3O7S/c1-13(20(27)23-12-19(25)26)8-9-18(24)22-11-10-21-16-6-2-5-15-14(16)4-3-7-17(15)31(28,29)30/h2-7,13,21H,8-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29,30)/t13-/m0/s1
InChIKeyHGMOODVPVRUPHW-ZDUSSCGKSA-N
MW451.50 g/mol
LogP1.23
Rot. Bonds11

About 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid

2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid (PubChem CID 170370693) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid
PubChem CID170370693
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC Name2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid
SMILESC[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C20H25N3O7S/c1-13(20(27)23-12-19(25)26)8-9-18(24)22-11-10-21-16-6-2-5-15-14(16)4-3-7-17(15)31(28,29)30/h2-7,13,21H,8-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29,30)/t13-/m0/s1
InChIKeyHGMOODVPVRUPHW-ZDUSSCGKSA-N
XLogP1.23
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid (CID 170370693) is 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid is C[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid?
The InChIKey is HGMOODVPVRUPHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-13(20(27)23-12-19(25)26)8-9-18(24)22-11-10-21-16-6-2-5-15-14(16)4-3-7-17(15)31(28,29)30/h2-7,13,21H,8-12H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29,30)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid?
2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 1.23, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-5-oxo-5-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 170370693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).