(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid

C14H27N3O4 — CID 103996460

IUPAC(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCN(CC)C(=O)CCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H27N3O4/c1-6-17(7-2)10(18)8-9-15-13(21)16-11(12(19)20)14(3,4)5/h11H,6-9H2,1-5H3,(H,19,20)(H2,15,16,21)/t11-/m1/s1
InChIKeyPAYGZILVBIXUJQ-LLVKDONJSA-N
MW301.39 g/mol
LogP1.04
Rot. Bonds7

About (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103996460) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103996460
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCCN(CC)C(=O)CCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H27N3O4/c1-6-17(7-2)10(18)8-9-15-13(21)16-11(12(19)20)14(3,4)5/h11H,6-9H2,1-5H3,(H,19,20)(H2,15,16,21)/t11-/m1/s1
InChIKeyPAYGZILVBIXUJQ-LLVKDONJSA-N
XLogP1.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 113363370
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 83112727
(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113353155
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
N,N-diethyl-3-(methylcarbamoylamino)propanamide
CID 115588408
(2S)-3,3-dimethyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 63960155
(2R)-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927895
(2R)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 113353179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid (CID 103996460) is (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid is CCN(CC)C(=O)CCNC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is PAYGZILVBIXUJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-6-17(7-2)10(18)8-9-15-13(21)16-11(12(19)20)14(3,4)5/h11H,6-9H2,1-5H3,(H,19,20)(H2,15,16,21)/t11-/m1/s1.
What are the key properties of (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103996460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).