(2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid

C17H21N3O5S — CID 87149066

IUPAC(2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid
SMILESCc1c(N(C=O)CSC[C@H](N)C(=O)O)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C17H21N3O5S/c1-10-12-5-4-11(19(2)3)6-14(12)25-17(24)15(10)20(8-21)9-26-7-13(18)16(22)23/h4-6,8,13H,7,9,18H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyTWWCVUKPYOZSII-ZDUSSCGKSA-N
MW379.44 g/mol
LogP1.23
Rot. Bonds8

About (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid (PubChem CID 87149066) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid
PubChem CID87149066
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name(2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid
SMILESCc1c(N(C=O)CSC[C@H](N)C(=O)O)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C17H21N3O5S/c1-10-12-5-4-11(19(2)3)6-14(12)25-17(24)15(10)20(8-21)9-26-7-13(18)16(22)23/h4-6,8,13H,7,9,18H2,1-3H3,(H,22,23)/t13-/m0/s1
InChIKeyTWWCVUKPYOZSII-ZDUSSCGKSA-N
XLogP1.23
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid (CID 87149066) is (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid is Cc1c(N(C=O)CSC[C@H](N)C(=O)O)c(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid?
The InChIKey is TWWCVUKPYOZSII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-10-12-5-4-11(19(2)3)6-14(12)25-17(24)15(10)20(8-21)9-26-7-13(18)16(22)23/h4-6,8,13H,7,9,18H2,1-3H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]-formylamino]methylsulfanyl]propanoic acid is sourced from PubChem (CID 87149066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).