2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid

C21H20N2O5 — CID 4966865

IUPAC2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C21H20N2O5/c1-3-11(2)17(20(26)27)23-21(28)22-12-8-9-15-16(10-12)19(25)14-7-5-4-6-13(14)18(15)24/h4-11,17H,3H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyVPTLIXAWHAPKKT-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.08
Rot. Bonds5

About 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid

2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 4966865) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
PubChem CID4966865
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C21H20N2O5/c1-3-11(2)17(20(26)27)23-21(28)22-12-8-9-15-16(10-12)19(25)14-7-5-4-6-13(14)18(15)24/h4-11,17H,3H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyVPTLIXAWHAPKKT-UHFFFAOYSA-N
XLogP3.08
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(9-oxofluoren-2-yl)urea
CID 19259042
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691

Frequently Asked Questions

What is the IUPAC name of 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid (CID 4966865) is 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)C(=O)O.
What is the InChIKey of 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is VPTLIXAWHAPKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-11(2)17(20(26)27)23-21(28)22-12-8-9-15-16(10-12)19(25)14-7-5-4-6-13(14)18(15)24/h4-11,17H,3H2,1-2H3,(H,26,27)(H2,22,23,28).
What are the key properties of 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid?
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 4966865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).