2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid

C17H30N4O5 — CID 122120549

IUPAC2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NC(=O)NC1CCCCC1C)C(C)C(=O)O
InChIInChI=1S/C17H30N4O5/c1-11-6-4-5-7-14(11)19-17(26)20-15(23)10-21(12(2)16(24)25)9-8-18-13(3)22/h11-12,14H,4-10H2,1-3H3,(H,18,22)(H,24,25)(H2,19,20,23,26)
InChIKeyPEDXKIKYKVPJJY-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.30
Rot. Bonds8

About 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122120549) has the molecular formula C17H30N4O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID122120549
Molecular FormulaC17H30N4O5
Molecular Weight370.45 g/mol
Exact Mass370.22
IUPAC Name2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NC(=O)NC1CCCCC1C)C(C)C(=O)O
InChIInChI=1S/C17H30N4O5/c1-11-6-4-5-7-14(11)19-17(26)20-15(23)10-21(12(2)16(24)25)9-8-18-13(3)22/h11-12,14H,4-10H2,1-3H3,(H,18,22)(H,24,25)(H2,19,20,23,26)
InChIKeyPEDXKIKYKVPJJY-UHFFFAOYSA-N
XLogP0.30
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-acetamidoethyl-[2-[cyclopropyl-(4-methylcyclohexyl)amino]-2-oxoethyl]amino]propanoic acid
CID 122120493
2-[methyl-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]amino]propanoic acid
CID 62637591
2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
CID 122120523
2-methyl-4-[(2-methylcycloheptyl)carbamoylamino]butanoic acid
CID 80541155
2-[cyanomethyl(methyl)amino]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 60616778
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-methylsulfanylacetamide
CID 94157809
3-[(2-methylcyclohexyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61190174
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
2-[2-acetamidoethyl-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
CID 122120629
3-chloro-N-[(2-methylcyclopentyl)carbamoyl]propanamide
CID 63279383
(2S)-3-methyl-2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]butanoic acid
CID 942050

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid (CID 122120549) is 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)NC(=O)NC1CCCCC1C)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is PEDXKIKYKVPJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5/c1-11-6-4-5-7-14(11)19-17(26)20-15(23)10-21(12(2)16(24)25)9-8-18-13(3)22/h11-12,14H,4-10H2,1-3H3,(H,18,22)(H,24,25)(H2,19,20,23,26).
What are the key properties of 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).