(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid

C11H21N3O4 — CID 54959008

IUPAC(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCCNC(=O)C(C)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21N3O4/c1-5-12-9(15)7(4)13-11(18)14-8(6(2)3)10(16)17/h6-8H,5H2,1-4H3,(H,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyHCSPSPAXCQGWKD-MQWKRIRWSA-N
MW259.31 g/mol
LogP-0.08
Rot. Bonds6

About (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid

(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 54959008) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
PubChem CID54959008
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCCNC(=O)C(C)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H21N3O4/c1-5-12-9(15)7(4)13-11(18)14-8(6(2)3)10(16)17/h6-8H,5H2,1-4H3,(H,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1
InChIKeyHCSPSPAXCQGWKD-MQWKRIRWSA-N
XLogP-0.08
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 54955611
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
(2S)-2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 61203178
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
(2R)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107826825
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
2-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]pentanoic acid
CID 65223693
(2S)-N-ethyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanamide
CID 36515448
4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid
CID 54958554
2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid (CID 54959008) is (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid is CCNC(=O)C(C)NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is HCSPSPAXCQGWKD-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-5-12-9(15)7(4)13-11(18)14-8(6(2)3)10(16)17/h6-8H,5H2,1-4H3,(H,12,15)(H,16,17)(H2,13,14,18)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 54959008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).