(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid

C13H26N2O3 — CID 61197208

IUPAC(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CC)C(C)CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-9(4)11(12(16)17)14-13(18)15(8-3)10(5)7-2/h9-11H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyPNUDKEMLMWTJSX-ILDUYXDCSA-N
MW258.36 g/mol
LogP2.32
Rot. Bonds7

About (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid

(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 61197208) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID61197208
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N(CC)C(C)CC)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-6-9(4)11(12(16)17)14-13(18)15(8-3)10(5)7-2/h9-11H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1
InChIKeyPNUDKEMLMWTJSX-ILDUYXDCSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
(2S)-2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]-3-methylpentanoic acid
CID 54998790
(2S)-2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 79386398
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 61203270
2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid (CID 61197208) is (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N(CC)C(C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is PNUDKEMLMWTJSX-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-9(4)11(12(16)17)14-13(18)15(8-3)10(5)7-2/h9-11H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61197208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).