1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea

C8H18N4O2 — CID 138640636

IUPAC1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea
SMILESCNC(=O)N[C@H](CNC(N)=O)C(C)C
InChIInChI=1S/C8H18N4O2/c1-5(2)6(4-11-7(9)13)12-8(14)10-3/h5-6H,4H2,1-3H3,(H3,9,11,13)(H2,10,12,14)/t6-/m1/s1
InChIKeyZLZVBZGBUJWIHX-ZCFIWIBFSA-N
MW202.26 g/mol
LogP-0.39
Rot. Bonds4

About 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea

1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea (PubChem CID 138640636) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea
PubChem CID138640636
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Name1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea
SMILESCNC(=O)N[C@H](CNC(N)=O)C(C)C
InChIInChI=1S/C8H18N4O2/c1-5(2)6(4-11-7(9)13)12-8(14)10-3/h5-6H,4H2,1-3H3,(H3,9,11,13)(H2,10,12,14)/t6-/m1/s1
InChIKeyZLZVBZGBUJWIHX-ZCFIWIBFSA-N
XLogP-0.39
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-1-(carbamoylamino)propan-2-yl]urea
CID 3246036
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
2-methylbutylurea
CID 22179633
1-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-[[(2S)-1-[[(2S)-1-(carbamoylamino)-3-(4-hydroxyphenyl)propan-2-yl]carbamoylamino]-3-methylbutan-2-yl]carbamoylamino]propan-2-yl]urea
CID 59256087
(3-amino-2-methyl-3-sulfanylidenepropyl)urea
CID 62666520
sodium 3-(carbamoylamino)-2-methylpropanoate
CID 175666948
1-(1-aminoethyl)-3-methylurea
CID 89495208
1-methyl-3-(3-methylbutan-2-yl)urea
CID 115575176
[1-(carbamoylamino)-2-methylpropyl]urea
CID 22478
1-[2-(carbamoylamino)ethyl]-3-propan-2-ylurea
CID 116657505
1-[8-(carbamoylamino)octyl]-3-methylurea
CID 129172713
2-(methylcarbamoylamino)-N-(2-methylpropyl)propanamide
CID 116657715

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea?
The IUPAC name of 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea (CID 138640636) is 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea.
What is the SMILES notation for 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea?
The canonical SMILES for 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea is CNC(=O)N[C@H](CNC(N)=O)C(C)C.
What is the InChIKey of 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea?
The InChIKey is ZLZVBZGBUJWIHX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H18N4O2/c1-5(2)6(4-11-7(9)13)12-8(14)10-3/h5-6H,4H2,1-3H3,(H3,9,11,13)(H2,10,12,14)/t6-/m1/s1.
What are the key properties of 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea?
1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea has a molecular weight of 202.26 g/mol, XLogP of -0.39, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(carbamoylamino)-3-methylbutan-2-yl]-3-methylurea is sourced from PubChem (CID 138640636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).