2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid

C21H18N2O3S — CID 91110719

IUPAC2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid
SMILESN[C@@H](CSc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC(=O)O
InChIInChI=1S/C21H18N2O3S/c22-16(21(26)23-10-18(24)25)11-27-17-9-7-14-5-4-12-2-1-3-13-6-8-15(17)20(14)19(12)13/h1-9,16H,10-11,22H2,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyATWFIHYGZXWITQ-INIZCTEOSA-N
MW378.45 g/mol
LogP3.20
Rot. Bonds6

About 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid

2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid (PubChem CID 91110719) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid
PubChem CID91110719
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid
SMILESN[C@@H](CSc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC(=O)O
InChIInChI=1S/C21H18N2O3S/c22-16(21(26)23-10-18(24)25)11-27-17-9-7-14-5-4-12-2-1-3-13-6-8-15(17)20(14)19(12)13/h1-9,16H,10-11,22H2,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyATWFIHYGZXWITQ-INIZCTEOSA-N
XLogP3.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid (CID 91110719) is 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid is N[C@@H](CSc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid?
The InChIKey is ATWFIHYGZXWITQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N2O3S/c22-16(21(26)23-10-18(24)25)11-27-17-9-7-14-5-4-12-2-1-3-13-6-8-15(17)20(14)19(12)13/h1-9,16H,10-11,22H2,(H,23,26)(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid?
2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid has a molecular weight of 378.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-pyren-1-ylsulfanylpropanoyl]amino]acetic acid is sourced from PubChem (CID 91110719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).