(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid

C13H26N2O4 — CID 54998790

IUPAC(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CCCO)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-10(4)11(12(17)18)14-13(19)15(9(2)3)7-6-8-16/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyRYHIUEFYBPZAEO-DTIOYNMSSA-N
MW274.36 g/mol
LogP1.29
Rot. Bonds8

About (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 54998790) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID54998790
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CCCO)C(C)C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-5-10(4)11(12(17)18)14-13(19)15(9(2)3)7-6-8-16/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyRYHIUEFYBPZAEO-DTIOYNMSSA-N
XLogP1.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
2-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54995171
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
(2S)-4-amino-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-4-oxobutanoic acid
CID 63719398
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-3-methylbutanoic acid
CID 54998159
3-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109959
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid (CID 54998790) is (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(CCCO)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is RYHIUEFYBPZAEO-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-10(4)11(12(17)18)14-13(19)15(9(2)3)7-6-8-16/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 54998790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).