(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid

C15H30N2O3 — CID 61185893

IUPAC(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
SMILESCCCCN(CCCC)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C15H30N2O3/c1-5-8-10-17(11-9-6-2)15(20)16-13(14(18)19)12(4)7-3/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19)/t12?,13-/m0/s1
InChIKeyCPRPQQYVZIOLHJ-ABLWVSNPSA-N
MW286.42 g/mol
LogP3.10
Rot. Bonds10

About (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 61185893) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
PubChem CID61185893
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
SMILESCCCCN(CCCC)C(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C15H30N2O3/c1-5-8-10-17(11-9-6-2)15(20)16-13(14(18)19)12(4)7-3/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19)/t12?,13-/m0/s1
InChIKeyCPRPQQYVZIOLHJ-ABLWVSNPSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394
(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-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoic acid
CID 82042397
(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
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
(2R)-2-[[(2-amino-2-oxoethyl)-butylcarbamoyl]amino]-3-methylbutanoic acid
CID 79010409
(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 104966078
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid (CID 61185893) is (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid is CCCCN(CCCC)C(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is CPRPQQYVZIOLHJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-5-8-10-17(11-9-6-2)15(20)16-13(14(18)19)12(4)7-3/h12-13H,5-11H2,1-4H3,(H,16,20)(H,18,19)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 286.42 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61185893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).