(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid

C14H28N2O3 — CID 63844080

IUPAC(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(CC)C(C)NC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C14H28N2O3/c1-6-9(4)12(13(17)18)16-14(19)15-10(5)11(7-2)8-3/h9-12H,6-8H2,1-5H3,(H,17,18)(H2,15,16,19)/t9?,10?,12-/m0/s1
InChIKeyNMSIQXNZFCLKPF-CBINBANVSA-N
MW272.39 g/mol
LogP2.61
Rot. Bonds8

About (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 63844080) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
PubChem CID63844080
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(CC)C(C)NC(=O)N[C@H](C(=O)O)C(C)CC
InChIInChI=1S/C14H28N2O3/c1-6-9(4)12(13(17)18)16-14(19)15-10(5)11(7-2)8-3/h9-12H,6-8H2,1-5H3,(H,17,18)(H2,15,16,19)/t9?,10?,12-/m0/s1
InChIKeyNMSIQXNZFCLKPF-CBINBANVSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 61465815
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid (CID 63844080) is (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid is CCC(CC)C(C)NC(=O)N[C@H](C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is NMSIQXNZFCLKPF-CBINBANVSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-9(4)12(13(17)18)16-14(19)15-10(5)11(7-2)8-3/h9-12H,6-8H2,1-5H3,(H,17,18)(H2,15,16,19)/t9?,10?,12-/m0/s1.
What are the key properties of (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 63844080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).