(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C16H30N4O4S — CID 145456759

IUPAC(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C16H30N4O4S/c1-25-10-7-12(16(23)24)19-14(21)13-6-4-9-20(13)15(22)11(18)5-2-3-8-17/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13-/m0/s1
InChIKeyCRIODIGWCUPXKU-AVGNSLFASA-N
MW374.51 g/mol
LogP-0.24
Rot. Bonds11

About (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 145456759) has the molecular formula C16H30N4O4S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID145456759
Molecular FormulaC16H30N4O4S
Molecular Weight374.51 g/mol
Exact Mass374.20
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C16H30N4O4S/c1-25-10-7-12(16(23)24)19-14(21)13-6-4-9-20(13)15(22)11(18)5-2-3-8-17/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13-/m0/s1
InChIKeyCRIODIGWCUPXKU-AVGNSLFASA-N
XLogP-0.24
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Lys-Met-Lys
CID 444441
QCPac
CID 44560285
Ac-Pro-Lys(TAc)(TAc)-Ala-OH
CID 54757800
H-Ala-Cys-Pro-Ile-OH
CID 57397789
H-Met-Ala-Ala-Pro-Val-Cys-Lys-OH
CID 162654300
Gly-Met-Lys
CID 51037326
Methionylproline
CID 3472451
Prolylmethionine
CID 5233577
Methionyllysine
CID 18218229
Pro-Met
CID 7408173
Carbocysteine-lysine
CID 134128
Met-Pro
CID 11893572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 145456759) is (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CRIODIGWCUPXKU-AVGNSLFASA-N. The full InChI is InChI=1S/C16H30N4O4S/c1-25-10-7-12(16(23)24)19-14(21)13-6-4-9-20(13)15(22)11(18)5-2-3-8-17/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 374.51 g/mol, XLogP of -0.24, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 145456759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).