2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid

C12H22N2O4 — CID 113491249

IUPAC2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NC1(C)CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-4-9(10(15)16)13-11(17)14-12(2)5-7-18-8-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyNQCZZMPAAZLJAW-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.11
Rot. Bonds5

About 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid

2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid (PubChem CID 113491249) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
PubChem CID113491249
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
SMILESCCCC(NC(=O)NC1(C)CCOCC1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-4-9(10(15)16)13-11(17)14-12(2)5-7-18-8-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyNQCZZMPAAZLJAW-UHFFFAOYSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-[3-(3-Isopropoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682446
(2S,3R)-methyl 3-methyl-2-(3-(3-morpholinopropyl)ureido)pentanoate
CID 663402
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682459
(S)-2-(3-Isopropyl-ureido)-3-methyl-pentanoic acid
CID 9550048
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid
CID 16682237
(S)-2-[3-(3-Ethoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682480
(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
CID 664107
N-ethylcarbaminomethyl-L-isoleucine
CID 124195
4-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]pentanoic acid
CID 61491484
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]pentanoic acid
CID 61491485
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
(2S,3S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833358

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid (CID 113491249) is 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid is CCCC(NC(=O)NC1(C)CCOCC1)C(=O)O.
What is the InChIKey of 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is NQCZZMPAAZLJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-4-9(10(15)16)13-11(17)14-12(2)5-7-18-8-6-12/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid?
2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 113491249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).