(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid

C14H29N3O3 — CID 102995394

IUPAC(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(CC)CCCN(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-6-11(3)12(13(18)19)15-14(20)17(7-2)10-8-9-16(4)5/h11-12H,6-10H2,1-5H3,(H,15,20)(H,18,19)/t11-,12-/m0/s1
InChIKeyJNGWYKZSSCUPGQ-RYUDHWBXSA-N
MW287.40 g/mol
LogP1.47
Rot. Bonds9

About (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid (PubChem CID 102995394) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
PubChem CID102995394
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(CC)CCCN(C)C)C(=O)O
InChIInChI=1S/C14H29N3O3/c1-6-11(3)12(13(18)19)15-14(20)17(7-2)10-8-9-16(4)5/h11-12H,6-10H2,1-5H3,(H,15,20)(H,18,19)/t11-,12-/m0/s1
InChIKeyJNGWYKZSSCUPGQ-RYUDHWBXSA-N
XLogP1.47
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 102995342
(2S)-2-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-3-methylpentanoic acid
CID 79386398
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988435
(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988733
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid (CID 102995394) is (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N(CC)CCCN(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is JNGWYKZSSCUPGQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-6-11(3)12(13(18)19)15-14(20)17(7-2)10-8-9-16(4)5/h11-12H,6-10H2,1-5H3,(H,15,20)(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 287.40 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 102995394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).