(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

C17H31N3O4 — CID 11902899

IUPAC(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
InChIInChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyJNTMAZFVYNDPLB-PEDHHIEDSA-N
MW341.45 g/mol
LogP-1.09
Rot. Bonds8

About (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 11902899) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
PubChem CID11902899
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC
InChIInChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyJNTMAZFVYNDPLB-PEDHHIEDSA-N
XLogP-1.09
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

Diprotin A
CID 94701
Elastins
CID 439221
Leu-Pro
CID 80817
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
LL dipeptide zwitterion
CID 6992072
Alanylleucine zwitterion
CID 6992128
Val-Pro-Pro
CID 9818200
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
L-Ala-L-Pro
CID 11892823
Isoleucylisoleucine
CID 13879965
Ile-Pro
CID 444876
L-Valyl-L-prolyl-L-leucine
CID 146208

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (CID 11902899) is (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The InChIKey is JNTMAZFVYNDPLB-PEDHHIEDSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate has a molecular weight of 341.45 g/mol, XLogP of -1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 11902899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).