(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C13H25N3O4S — CID 104910188

IUPAC(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H25N3O4S/c1-4-9(2)15-11(17)5-7-14-13(20)16-10(12(18)19)6-8-21-3/h9-10H,4-8H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)/t9?,10-/m1/s1
InChIKeyWRMFYIBSUBQTRB-QVDQXJPCSA-N
MW319.43 g/mol
LogP0.80
Rot. Bonds10

About (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910188) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910188
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)NC(=O)CCNC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C13H25N3O4S/c1-4-9(2)15-11(17)5-7-14-13(20)16-10(12(18)19)6-8-21-3/h9-10H,4-8H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)/t9?,10-/m1/s1
InChIKeyWRMFYIBSUBQTRB-QVDQXJPCSA-N
XLogP0.80
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 104864315
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647
2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]butanoic acid
CID 64667377
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
4-methylsulfanyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 103996302
4-methylsulfanyl-2-(pent-3-ynylcarbamoylamino)butanoic acid
CID 104805658
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-(3-methylsulfanylpropylcarbamoylamino)pentanedioic acid
CID 63958361
N-butan-2-yl-3-(3-methylbutan-2-ylcarbamoylamino)propanamide
CID 60545815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910188) is (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CCC(C)NC(=O)CCNC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is WRMFYIBSUBQTRB-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H25N3O4S/c1-4-9(2)15-11(17)5-7-14-13(20)16-10(12(18)19)6-8-21-3/h9-10H,4-8H2,1-3H3,(H,15,17)(H,18,19)(H2,14,16,20)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 319.43 g/mol, XLogP of 0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).