(2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide

C18H23N3O4 — CID 15816975

IUPAC(2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(20-12(2)22)5-3-4-8-19/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeyNBOQAQRQQNJREL-HNNXBMFYSA-N
MW345.40 g/mol
LogP1.67
Rot. Bonds7

About (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide

(2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide (PubChem CID 15816975) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
PubChem CID15816975
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(20-12(2)22)5-3-4-8-19/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1
InChIKeyNBOQAQRQQNJREL-HNNXBMFYSA-N
XLogP1.67
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-7-diethylaminocoumarin
CID 7050
N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide
CID 122042
4-Methyl-7-(phenylacetamido)coumarin
CID 688125
N-(7-Dimethylamino-4-methyl-3-coumarinyl)maleimide
CID 93302
2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl-
CID 120061
(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CID 10460379
Galnon
CID 5311268
4-[(4-methyl-2-oxo-2H-chromen-7-yl)amino]-4-oxobutanoic acid
CID 2813385
2,5-difluoro-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide
CID 4598002
N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 927433
Carbamic acid, N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)-, ethyl ester
CID 93864
Coumarin 500
CID 104338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
The IUPAC name of (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide (CID 15816975) is (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide.
What is the SMILES notation for (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
The canonical SMILES for (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
The InChIKey is NBOQAQRQQNJREL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(20-12(2)22)5-3-4-8-19/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide?
(2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide has a molecular weight of 345.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide is sourced from PubChem (CID 15816975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).