(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid

C14H22N2O3 — CID 167483949

IUPAC(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
SMILESC#CCN1CC[C@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C14H22N2O3/c1-5-7-16-8-6-11(9-16)13(17)15(4)12(10(2)3)14(18)19/h1,10-12H,6-9H2,2-4H3,(H,18,19)/t11-,12-/m0/s1
InChIKeySROYRLIVMNKGTM-RYUDHWBXSA-N
MW266.34 g/mol
LogP0.51
Rot. Bonds5

About (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 167483949) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID167483949
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
SMILESC#CCN1CC[C@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C14H22N2O3/c1-5-7-16-8-6-11(9-16)13(17)15(4)12(10(2)3)14(18)19/h1,10-12H,6-9H2,2-4H3,(H,18,19)/t11-,12-/m0/s1
InChIKeySROYRLIVMNKGTM-RYUDHWBXSA-N
XLogP0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 175451620
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 175451619
1-prop-2-ynylpyrrolidine-3-carboxamide
CID 87958018
(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
CID 170062815
2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 175400954
(2R)-3-methyl-2-[methyl-[(3S)-pyrrolidine-3-carbonyl]amino]butanoic acid
CID 164886400
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793
N,N-dimethyl-1,4-bis(prop-2-ynyl)piperazine-2-carboxamide
CID 71917635
(2S)-3-methyl-2-[methyl-[1-[(2R)-1-methylazepan-2-yl]sulfonylazetidine-3-carbonyl]amino]butanoic acid
CID 175380989
2-(4-prop-2-ynylpiperazin-1-yl)propanoic acid
CID 62311285
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 156678981

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid (CID 167483949) is (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid is C#CCN1CC[C@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is SROYRLIVMNKGTM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-5-7-16-8-6-11(9-16)13(17)15(4)12(10(2)3)14(18)19/h1,10-12H,6-9H2,2-4H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 167483949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).