2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid

C14H26N2O5 — CID 114950907

IUPAC2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)N(C)CC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-4-10(2)11(12(17)18)15-13(19)16(3)9-14(20)5-7-21-8-6-14/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNUIGPDTYEMUQNY-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.67
Rot. Bonds6

About 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid

2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid (PubChem CID 114950907) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
PubChem CID114950907
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)N(C)CC1(O)CCOCC1)C(=O)O
InChIInChI=1S/C14H26N2O5/c1-4-10(2)11(12(17)18)15-13(19)16(3)9-14(20)5-7-21-8-6-14/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNUIGPDTYEMUQNY-UHFFFAOYSA-N
XLogP0.67
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 114950952
(2R)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 104985558
(2S)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 107146646
(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491250
4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 114950925
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
2-[[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 114950946
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 62854240

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid (CID 114950907) is 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)N(C)CC1(O)CCOCC1)C(=O)O.
What is the InChIKey of 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is NUIGPDTYEMUQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-4-10(2)11(12(17)18)15-13(19)16(3)9-14(20)5-7-21-8-6-14/h10-11,20H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid?
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 114950907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).