(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid

C13H23N3O3 — CID 54988733

IUPAC(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(CC)CC(C)C#N)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-5-10(4)11(12(17)18)15-13(19)16(6-2)8-9(3)7-14/h9-11H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)/t9?,10-,11-/m0/s1
InChIKeyBEPXQBUVORGFSM-DVRYWGNFSA-N
MW269.34 g/mol
LogP1.68
Rot. Bonds7

About (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 54988733) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID54988733
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(CC)CC(C)C#N)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-5-10(4)11(12(17)18)15-13(19)16(6-2)8-9(3)7-14/h9-11H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)/t9?,10-,11-/m0/s1
InChIKeyBEPXQBUVORGFSM-DVRYWGNFSA-N
XLogP1.68
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 54988435
(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
(2R)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]hexanedioic acid
CID 107839191
(2S,3S)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3-methylpentanoic acid
CID 102995394
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
(2S,3S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3-methylpentanoic acid
CID 62923883
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid (CID 54988733) is (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N(CC)CC(C)C#N)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is BEPXQBUVORGFSM-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-5-10(4)11(12(17)18)15-13(19)16(6-2)8-9(3)7-14/h9-11H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-cyanopropyl(ethyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 54988733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).