(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H21N3O5 — CID 103112624

IUPAC(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(C)C(=O)C(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-4-14(3)10(17)7(2)13-12(20)15-6-8(16)5-9(15)11(18)19/h7-9,16H,4-6H2,1-3H3,(H,13,20)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyLFLSGACQBDXGCE-NPPUSCPJSA-N
MW287.32 g/mol
LogP-0.92
Rot. Bonds4

About (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 103112624) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID103112624
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(C)C(=O)C(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-4-14(3)10(17)7(2)13-12(20)15-6-8(16)5-9(15)11(18)19/h7-9,16H,4-6H2,1-3H3,(H,13,20)(H,18,19)/t7?,8-,9-/m0/s1
InChIKeyLFLSGACQBDXGCE-NPPUSCPJSA-N
XLogP-0.92
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 103112624) is (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCN(C)C(=O)C(C)NC(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LFLSGACQBDXGCE-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-4-14(3)10(17)7(2)13-12(20)15-6-8(16)5-9(15)11(18)19/h7-9,16H,4-6H2,1-3H3,(H,13,20)(H,18,19)/t7?,8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103112624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).